ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate

C29H44O5 — CID 57306692

About ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate

ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate (PubChem CID 57306692) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate.

Molecular Properties

• Compound Name: ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
• PubChem CID: 57306692
• Molecular Formula: C29H44O5
• Molecular Weight: 472.67 g/mol
• Exact Mass: 472.32
• IUPAC Name: ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate
• SMILES: C=C(C=C[C@H](O)C(C)(C)C(=O)OCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C29H44O5/c1-6-34-27(33)28(3,4)26(32)14-9-19(2)24-12-13-25-21(8-7-15-29(24,25)5)11-10-20-16-22(30)18-23(31)17-20/h9-11,14,22-26,30-32H,2,6-8,12-13,15-18H2,1,3-5H3/t22-,23-,24-,25+,26+,29-/m1/s1
• InChIKey: FBJQZGKGJDSANW-RZMMOFBXSA-N
• XLogP: 5.02
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?

The IUPAC name of ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate (CID 57306692) is ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate.

What is the SMILES notation for ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?

The canonical SMILES for ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate is C=C(C=C[C@H](O)C(C)(C)C(=O)OCC)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?

The InChIKey is FBJQZGKGJDSANW-RZMMOFBXSA-N. The full InChI is InChI=1S/C29H44O5/c1-6-34-27(33)28(3,4)26(32)14-9-19(2)24-12-13-25-21(8-7-15-29(24,25)5)11-10-20-16-22(30)18-23(31)17-20/h9-11,14,22-26,30-32H,2,6-8,12-13,15-18H2,1,3-5H3/t22-,23-,24-,25+,26+,29-/m1/s1.

What are the key properties of ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate?

ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate has a molecular weight of 472.67 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-6-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhepta-4,6-dienoate is sourced from PubChem (CID 57306692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).