methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate

C27H38O4 — CID 10025502

About methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate

methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate (PubChem CID 10025502) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate
• PubChem CID: 10025502
• Molecular Formula: C27H38O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate
• SMILES: CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3ccc(C(=O)OC)cc3)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C27H38O4/c1-4-5-14-27(2,30)15-6-7-23-24-17-20(16-22(24)18-25(23)28)9-8-19-10-12-21(13-11-19)26(29)31-3/h6-7,10-13,16,22-25,28,30H,4-5,8-9,14-15,17-18H2,1-3H3/b7-6+/t22-,23+,24-,25+,27-/m0/s1
• InChIKey: FSASGRVDKNXBOD-XXWOYHMVSA-N
• XLogP: 5.24
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate?

The IUPAC name of methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate (CID 10025502) is methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate?

The canonical SMILES for methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3ccc(C(=O)OC)cc3)=C[C@H]2C[C@H]1O.

What is the InChIKey of methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate?

The InChIKey is FSASGRVDKNXBOD-XXWOYHMVSA-N. The full InChI is InChI=1S/C27H38O4/c1-4-5-14-27(2,30)15-6-7-23-24-17-20(16-22(24)18-25(23)28)9-8-19-10-12-21(13-11-19)26(29)31-3/h6-7,10-13,16,22-25,28,30H,4-5,8-9,14-15,17-18H2,1-3H3/b7-6+/t22-,23+,24-,25+,27-/m0/s1.

What are the key properties of methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate?

methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate has a molecular weight of 426.60 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate is sourced from PubChem (CID 10025502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).