F4F

(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid

Created:	2020-03-23
Last modified:	2024-09-27

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1 entries where F4F is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	4
Bond Count	43
Aromatic Bond Count	0

2D diagram of F4F

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Chemical Component Summary
Name	(5aS,6R,9S,9aS)-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(5~{a}~{S},6~{R},9~{S},9~{a}~{S})-9-methyl-9-oxidanyl-1-oxidanylidene-6-propan-2-yl-3,5~{a},6,7,8,9~{a}-hexahydro-2-benzoxepine-4-carboxylic acid
Formula	C₁₅ H₂₂ O₅
Molecular Weight	282.332
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH]1CC[C](C)(O)[CH]2[CH]1C=C(COC2=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1CCC(C2C1C=C(COC2=O)C(=O)O)(C)O
Canonical SMILES	CACTVS	3.385	CC(C)[C@H]1CC[C@](C)(O)[C@@H]2[C@@H]1C=C(COC2=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@H]1CC[C@]([C@@H]2[C@@H]1C=C(COC2=O)C(=O)O)(C)O
InChI	InChI	1.03	InChI=1S/C15H22O5/c1-8(2)10-4-5-15(3,19)12-11(10)6-9(13(16)17)7-20-14(12)18/h6,8,10-12,19H,4-5,7H2,1-3H3,(H,16,17)/t10-,11-,12-,15+/m1/s1
InChIKey	InChI	1.03	TVCGWSMBKPHYFK-BLTAXRJOSA-N

Related Resource References

Resource Name	Reference
PubChem	155804421

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