7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid

C32H52O8 — CID 56627510

IUPAC7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H52O8/c1-3-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,3-15,18-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,29+,31?,32?/m0/s1
InChIKeyBCQVUSANXGCMIF-JCOPQPHLSA-N
MW564.76 g/mol
LogP6.39
Rot. Bonds18

About 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid (PubChem CID 56627510) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
PubChem CID56627510
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)OC1CCCCO1
InChIInChI=1S/C32H52O8/c1-3-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,3-15,18-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,29+,31?,32?/m0/s1
InChIKeyBCQVUSANXGCMIF-JCOPQPHLSA-N
XLogP6.39
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
CID 57264734
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
(Z)-7-[(1R,2R,3R)-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70588482
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
(Z)-7-[(1S,5R)-5-[(E,3R,5R)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70458816
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10770403
7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
CID 54482100
7-[(1R,2R)-2-[(E)-4-(4-methylphenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hepta-4,5-dienoic acid
CID 88643364
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68771117

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid (CID 56627510) is 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid is CCCC[C@H](C)C[C@@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)OC1CCCCO1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid?
The InChIKey is BCQVUSANXGCMIF-JCOPQPHLSA-N. The full InChI is InChI=1S/C32H52O8/c1-3-4-11-23(2)20-25(39-31-14-7-9-18-37-31)16-17-26-27(21-24(33)12-5-6-13-30(35)36)28(34)22-29(26)40-32-15-8-10-19-38-32/h16-17,23,25-27,29,31-32H,3-15,18-22H2,1-2H3,(H,35,36)/t23-,25+,26+,27+,29+,31?,32?/m0/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid has a molecular weight of 564.76 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 56627510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).