[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate

C31H47FO4 — CID 88786005

IUPAC[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@](F)(OC(C)=O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C31H47FO4/c1-21-16-19-31(32,36-24(4)34)20-26(21)13-12-25-11-9-18-30(7)27(14-15-28(25)30)22(2)10-8-17-29(5,6)35-23(3)33/h12-13,22,27-28H,1,8-11,14-20H2,2-7H3/b25-12?,26-13-/t22-,27-,28?,30-,31+/m1/s1
InChIKeyHQFVQZQLNBQUHT-DQNXUIPASA-N
MW502.71 g/mol
LogP8.17
Rot. Bonds8

About [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate

[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate (PubChem CID 88786005) has the molecular formula C31H47FO4 and a molecular weight of 502.71 g/mol. Its IUPAC name is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate
PubChem CID88786005
Molecular FormulaC31H47FO4
Molecular Weight502.71 g/mol
Exact Mass502.35
IUPAC Name[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@](F)(OC(C)=O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)OC(C)=O
InChIInChI=1S/C31H47FO4/c1-21-16-19-31(32,36-24(4)34)20-26(21)13-12-25-11-9-18-30(7)27(14-15-28(25)30)22(2)10-8-17-29(5,6)35-23(3)33/h12-13,22,27-28H,1,8-11,14-20H2,2-7H3/b25-12?,26-13-/t22-,27-,28?,30-,31+/m1/s1
InChIKeyHQFVQZQLNBQUHT-DQNXUIPASA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate?
The IUPAC name of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate (CID 88786005) is [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate is C=C1CC[C@](F)(OC(C)=O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)OC(C)=O.
What is the InChIKey of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate?
The InChIKey is HQFVQZQLNBQUHT-DQNXUIPASA-N. The full InChI is InChI=1S/C31H47FO4/c1-21-16-19-31(32,36-24(4)34)20-26(21)13-12-25-11-9-18-30(7)27(14-15-28(25)30)22(2)10-8-17-29(5,6)35-23(3)33/h12-13,22,27-28H,1,8-11,14-20H2,2-7H3/b25-12?,26-13-/t22-,27-,28?,30-,31+/m1/s1.
What are the key properties of [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate?
[(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate has a molecular weight of 502.71 g/mol, XLogP of 8.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-fluoro-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88786005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).