[(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C58H84O8 — CID 161097329

About [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

[(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 161097329) has the molecular formula C58H84O8 and a molecular weight of 909.30 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 161097329
• Molecular Formula: C58H84O8
• Molecular Weight: 909.30 g/mol
• Exact Mass: 908.62
• IUPAC Name: [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CC(=O)OC1C/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CC#CC(C)(C)O)CC2)C[C@@H](OC(C)=O)C1.CC(C)(O)C#CCC1(C2CCC3/C(=C/C=C4\CC(O)C[C@H](O)C4)CCC[C@@]32C)CC1
• InChI: InChI=1S/C31H44O5.C27H40O3/c1-21(32)35-25-18-23(19-26(20-25)36-22(2)33)9-10-24-8-6-14-30(5)27(24)11-12-28(30)31(16-17-31)15-7-13-29(3,4)34;1-25(2,30)11-5-13-27(14-15-27)24-10-9-23-20(6-4-12-26(23,24)3)8-7-19-16-21(28)18-22(29)17-19/h9-10,25-28,34H,6,8,11-12,14-20H2,1-5H3;7-8,21-24,28-30H,4,6,9-10,12-18H2,1-3H3/b23-9-,24-10+;19-7-,20-8+/t25-,26?,27?,28?,30+;21-,22?,23?,24?,26+/m11/s1
• InChIKey: UHYRFNKXCVUUMY-NIZGPPHXSA-N
• XLogP: 10.95
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.30
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 161097329) is [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CC(=O)OC1C/C(=C\C=C2/CCC[C@@]3(C)C2CCC3C2(CC#CC(C)(C)O)CC2)C[C@@H](OC(C)=O)C1.CC(C)(O)C#CCC1(C2CCC3/C(=C/C=C4\CC(O)C[C@H](O)C4)CCC[C@@]32C)CC1.

What is the InChIKey of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is UHYRFNKXCVUUMY-NIZGPPHXSA-N. The full InChI is InChI=1S/C31H44O5.C27H40O3/c1-21(32)35-25-18-23(19-26(20-25)36-22(2)33)9-10-24-8-6-14-30(5)27(24)11-12-28(30)31(16-17-31)15-7-13-29(3,4)34;1-25(2,30)11-5-13-27(14-15-27)24-10-9-23-20(6-4-12-26(23,24)3)8-7-19-16-21(28)18-22(29)17-19/h9-10,25-28,34H,6,8,11-12,14-20H2,1-5H3;7-8,21-24,28-30H,4,6,9-10,12-18H2,1-3H3/b23-9-,24-10+;19-7-,20-8+/t25-,26?,27?,28?,30+;21-,22?,23?,24?,26+/m11/s1.

What are the key properties of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

[(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 909.30 g/mol, XLogP of 10.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexyl] acetate;(3R)-5-[(2E)-2-[(7aR)-1-[1-(4-hydroxy-4-methylpent-2-ynyl)cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 161097329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).