methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate

C29H48O6 — CID 70478990

About methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70478990) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 70478990
• Molecular Formula: C29H48O6
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.35
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OC2CCCCO2)C1
• InChI: InChI=1S/C29H48O6/c1-3-10-21-14-15-22(19-21)27(35-29-13-8-9-18-34-29)17-16-24-23(25(30)20-26(24)31)11-6-4-5-7-12-28(32)33-2/h4,6,16-17,21-27,29-31H,3,5,7-15,18-20H2,1-2H3/b6-4-,17-16+/t21?,22?,23-,24-,25+,26-,27-,29?/m1/s1
• InChIKey: SOEGTEGXEWFXCK-CBDRBQAYSA-N
• XLogP: 5.32
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate (CID 70478990) is methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate is CCCC1CCC([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2O)OC2CCCCO2)C1.

What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is SOEGTEGXEWFXCK-CBDRBQAYSA-N. The full InChI is InChI=1S/C29H48O6/c1-3-10-21-14-15-22(19-21)27(35-29-13-8-9-18-34-29)17-16-24-23(25(30)20-26(24)31)11-6-4-5-7-12-28(32)33-2/h4,6,16-17,21-27,29-31H,3,5,7-15,18-20H2,1-2H3/b6-4-,17-16+/t21?,22?,23-,24-,25+,26-,27-,29?/m1/s1.

What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate?

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 492.70 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70478990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).