[(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate

C30H46O3 — CID 143434074

About [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate

[(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate (PubChem CID 143434074) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
• PubChem CID: 143434074
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
• SMILES: C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)O)CC2)CCC[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H46O3/c1-21-23(9-6-11-26(21)33-22(2)31)12-13-24-10-7-17-29(5)25(24)14-15-27(29)30(19-20-30)18-8-16-28(3,4)32/h12-13,25-27,32H,1,6-11,14-20H2,2-5H3/b23-12-,24-13+/t25?,26-,27?,29-/m0/s1
• InChIKey: PSXPJUXQZFFSED-PCPBHDEVSA-N
• XLogP: 7.45
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate (CID 143434074) is [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate.

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

The canonical SMILES for [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate is C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CCCC(C)(C)O)CC2)CCC[C@@H]1OC(C)=O.

What is the InChIKey of [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate?

The InChIKey is PSXPJUXQZFFSED-PCPBHDEVSA-N. The full InChI is InChI=1S/C30H46O3/c1-21-23(9-6-11-26(21)33-22(2)31)12-13-24-10-7-17-29(5)25(24)14-15-27(29)30(19-20-30)18-8-16-28(3,4)32/h12-13,25-27,32H,1,6-11,14-20H2,2-5H3/b23-12-,24-13+/t25?,26-,27?,29-/m0/s1.

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

[(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate has a molecular weight of 454.70 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z)-3-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpentyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate is sourced from PubChem (CID 143434074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).