[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate

C30H48O5 — CID 118579714

About [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate

[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate (PubChem CID 118579714) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate.

Molecular Properties

• Compound Name: [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
• PubChem CID: 118579714
• Molecular Formula: C30H48O5
• Molecular Weight: 488.71 g/mol
• Exact Mass: 488.35
• IUPAC Name: [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate
• SMILES: COC(/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)C12CC1C[C@H](OC(C)=O)C2O
• InChI: InChI=1S/C30H48O5/c1-18(10-11-19(2)28(4,5)33)23-12-13-24-21(9-8-14-29(23,24)6)15-26(34-7)30-17-22(30)16-25(27(30)32)35-20(3)31/h10-11,15,18-19,22-27,32-33H,8-9,12-14,16-17H2,1-7H3/b11-10+,21-15+/t18-,19+,22?,23?,24+,25+,26?,27?,29-,30?/m1/s1
• InChIKey: KGTPFSQCHFBXIE-OMKOMLOESA-N
• XLogP: 5.45
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?

The IUPAC name of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate (CID 118579714) is [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate.

What is the SMILES notation for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?

The canonical SMILES for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate is COC(/C=C1\CCC[C@]2(C)C([C@H](C)/C=C/[C@H](C)C(C)(C)O)CC[C@@H]12)C12CC1C[C@H](OC(C)=O)C2O.

What is the InChIKey of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?

The InChIKey is KGTPFSQCHFBXIE-OMKOMLOESA-N. The full InChI is InChI=1S/C30H48O5/c1-18(10-11-19(2)28(4,5)33)23-12-13-24-21(9-8-14-29(23,24)6)15-26(34-7)30-17-22(30)16-25(27(30)32)35-20(3)31/h10-11,15,18-19,22-27,32-33H,8-9,12-14,16-17H2,1-7H3/b11-10+,21-15+/t18-,19+,22?,23?,24+,25+,26?,27?,29-,30?/m1/s1.

What are the key properties of [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate?

[(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate has a molecular weight of 488.71 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(2E)-2-[(3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-methoxyethyl]-2-hydroxy-3-bicyclo[3.1.0]hexanyl] acetate is sourced from PubChem (CID 118579714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).