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

C29H45FO2 — CID 88810509

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

[(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (PubChem CID 88810509) has the molecular formula C29H45FO2 and a molecular weight of 444.68 g/mol. Its IUPAC name is [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• PubChem CID: 88810509
• Molecular Formula: C29H45FO2
• Molecular Weight: 444.68 g/mol
• Exact Mass: 444.34
• IUPAC Name: [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
• SMILES: C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)F
• InChI: InChI=1S/C29H45FO2/c1-20-11-14-25(32-22(3)31)19-24(20)13-12-23-10-8-18-29(6)26(15-16-27(23)29)21(2)9-7-17-28(4,5)30/h12-13,21,25-27H,1,7-11,14-19H2,2-6H3/b23-12?,24-13-/t21-,25+,26-,27?,29-/m1/s1
• InChIKey: WZBBFWLGNDZPKG-KCIKOQCOSA-N
• XLogP: 8.28
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.68
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The IUPAC name of [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate (CID 88810509) is [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate.

What is the SMILES notation for [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The canonical SMILES for [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is C=C1CC[C@H](OC(C)=O)C/C1=C/C=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)(C)F.

What is the InChIKey of [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

The InChIKey is WZBBFWLGNDZPKG-KCIKOQCOSA-N. The full InChI is InChI=1S/C29H45FO2/c1-20-11-14-25(32-22(3)31)19-24(20)13-12-23-10-8-18-29(6)26(15-16-27(23)29)21(2)9-7-17-28(4,5)30/h12-13,21,25-27H,1,7-11,14-19H2,2-6H3/b23-12?,24-13-/t21-,25+,26-,27?,29-/m1/s1.

What are the key properties of [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate?

[(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate has a molecular weight of 444.68 g/mol, XLogP of 8.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z)-3-[2-[(1R,7aR)-1-[(2R)-6-fluoro-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 88810509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).