(1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C33H50O2 — CID 174512058

About (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 174512058) has the molecular formula C33H50O2 and a molecular weight of 478.76 g/mol. Its IUPAC name is (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 174512058
• Molecular Formula: C33H50O2
• Molecular Weight: 478.76 g/mol
• Exact Mass: 478.38
• IUPAC Name: (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C=CC1CC2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]2(C)[C@H]1[C@](C)(CCCC(C)(C)O)C1CC1
• InChI: InChI=1S/C33H50O2/c1-7-10-26-22-29-24(13-14-25-21-28(34)17-12-23(25)2)11-8-19-33(29,6)30(26)32(5,27-15-16-27)20-9-18-31(3,4)35/h10,13-14,26-30,34-35H,1-2,8-9,11-12,15-22H2,3-6H3/b24-13+,25-14-/t26?,28-,29?,30+,32+,33-/m0/s1
• InChIKey: CQDCPQZNASBEOI-CTUMELACSA-N
• XLogP: 8.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.76
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 174512058) is (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C=CC1CC2/C(=C/C=C3/C[C@@H](O)CCC3=C)CCC[C@]2(C)[C@H]1[C@](C)(CCCC(C)(C)O)C1CC1.

What is the InChIKey of (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is CQDCPQZNASBEOI-CTUMELACSA-N. The full InChI is InChI=1S/C33H50O2/c1-7-10-26-22-29-24(13-14-25-21-28(34)17-12-23(25)2)11-8-19-33(29,6)30(26)32(5,27-15-16-27)20-9-18-31(3,4)35/h10,13-14,26-30,34-35H,1-2,8-9,11-12,15-22H2,3-6H3/b24-13+,25-14-/t26?,28-,29?,30+,32+,33-/m0/s1.

What are the key properties of (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 478.76 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3Z)-3-[(2E)-2-[(1R,7aS)-1-[(2R)-2-cyclopropyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2-propa-1,2-dienyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 174512058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).