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

C29H50O6 — CID 70578013

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

methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 70578013) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• PubChem CID: 70578013
• Molecular Formula: C29H50O6
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.36
• IUPAC Name: methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
• SMILES: CCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1
• InChI: InChI=1S/C29H50O6/c1-4-5-8-13-22(2)20-23(30)17-18-25-24(14-9-6-7-10-15-28(32)33-3)26(31)21-27(25)35-29-16-11-12-19-34-29/h6,9,17-18,22-27,29-31H,4-5,7-8,10-16,19-21H2,1-3H3/b9-6-,18-17+/t22-,23+,24+,25+,26-,27+,29?/m0/s1
• InChIKey: DSDUUGUYXRZJCM-BCMXMNHZSA-N
• XLogP: 5.71
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	5.71
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)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?

The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 70578013) is methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

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

The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC1CCCCO1.

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

The InChIKey is DSDUUGUYXRZJCM-BCMXMNHZSA-N. The full InChI is InChI=1S/C29H50O6/c1-4-5-8-13-22(2)20-23(30)17-18-25-24(14-9-6-7-10-15-28(32)33-3)26(31)21-27(25)35-29-16-11-12-19-34-29/h6,9,17-18,22-27,29-31H,4-5,7-8,10-16,19-21H2,1-3H3/b9-6-,18-17+/t22-,23+,24+,25+,26-,27+,29?/m0/s1.

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

methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 494.71 g/mol, XLogP of 5.71, 16 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)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70578013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).