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

C34H48O2 — CID 54152968

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

[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate (PubChem CID 54152968) has the molecular formula C34H48O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate.

Molecular Properties

• Compound Name: [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
• PubChem CID: 54152968
• Molecular Formula: C34H48O2
• Molecular Weight: 488.76 g/mol
• Exact Mass: 488.37
• IUPAC Name: [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate
• SMILES: C=C1CC[C@H](OC(=O)c2ccccc2)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C
• InChI: InChI=1S/C34H48O2/c1-24(2)11-9-12-26(4)31-20-21-32-27(15-10-22-34(31,32)5)17-18-29-23-30(19-16-25(29)3)36-33(35)28-13-7-6-8-14-28/h6-8,13-14,17-18,24,26,30-32H,3,9-12,15-16,19-23H2,1-2,4-5H3/t26-,30+,31-,32?,34-/m1/s1
• InChIKey: OJAIJGMTKQWGTO-GZBURXDWSA-N
• XLogP: 9.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.76
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate (CID 54152968) is [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate.

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

The canonical SMILES for [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate is C=C1CC[C@H](OC(=O)c2ccccc2)CC1=CC=C1CCC[C@@]2(C)C1CC[C@@H]2[C@H](C)CCCC(C)C.

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

The InChIKey is OJAIJGMTKQWGTO-GZBURXDWSA-N. The full InChI is InChI=1S/C34H48O2/c1-24(2)11-9-12-26(4)31-20-21-32-27(15-10-22-34(31,32)5)17-18-29-23-30(19-16-25(29)3)36-33(35)28-13-7-6-8-14-28/h6-8,13-14,17-18,24,26,30-32H,3,9-12,15-16,19-23H2,1-2,4-5H3/t26-,30+,31-,32?,34-/m1/s1.

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

[(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate has a molecular weight of 488.76 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] benzoate is sourced from PubChem (CID 54152968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).