[(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate

C30H44O6 — CID 142965555

About [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate

[(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate (PubChem CID 142965555) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate
• PubChem CID: 142965555
• Molecular Formula: C30H44O6
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.31
• IUPAC Name: [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate
• SMILES: CC(=O)OC1C/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(=O)C(C)(C)O)=CCC23)C[C@@H](OC(C)=O)C1
• InChI: InChI=1S/C30H44O6/c1-19(9-14-28(33)29(4,5)34)26-12-13-27-23(8-7-15-30(26,27)6)11-10-22-16-24(35-20(2)31)18-25(17-22)36-21(3)32/h10-12,19,24-25,27,34H,7-9,13-18H2,1-6H3/b22-10-,23-11+/t19-,24-,25?,27?,30-/m1/s1
• InChIKey: LQOAHRAXVJRQBA-JRHAAJJDSA-N
• XLogP: 5.78
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate?

The IUPAC name of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate (CID 142965555) is [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate.

What is the SMILES notation for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate?

The canonical SMILES for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate is CC(=O)OC1C/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC(=O)C(C)(C)O)=CCC23)C[C@@H](OC(C)=O)C1.

What is the InChIKey of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate?

The InChIKey is LQOAHRAXVJRQBA-JRHAAJJDSA-N. The full InChI is InChI=1S/C30H44O6/c1-19(9-14-28(33)29(4,5)34)26-12-13-27-23(8-7-15-30(26,27)6)11-10-22-16-24(35-20(2)31)18-25(17-22)36-21(3)32/h10-12,19,24-25,27,34H,7-9,13-18H2,1-6H3/b22-10-,23-11+/t19-,24-,25?,27?,30-/m1/s1.

What are the key properties of [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate?

[(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate has a molecular weight of 500.68 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate is sourced from PubChem (CID 142965555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).