7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

C34H56O8 — CID 70423512

IUPAC7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H]1CC[C@H]([C@@H](/C=C/[C@@H]2[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C34H56O8/c1-2-3-10-24-15-16-25(21-24)30(41-33-13-6-8-19-39-33)18-17-27-28(22-26(35)11-4-5-12-32(37)38)29(36)23-31(27)42-34-14-7-9-20-40-34/h17-18,24-25,27-31,33-34,36H,2-16,19-23H2,1H3,(H,37,38)/b18-17+/t24-,25-,27+,28+,29-,30+,31+,33?,34?/m0/s1
InChIKeyMOEJOXOQZRVTLI-KOVFWUTPSA-N
MW592.81 g/mol
LogP6.57
Rot. Bonds17

About 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid

7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (PubChem CID 70423512) has the molecular formula C34H56O8 and a molecular weight of 592.81 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
PubChem CID70423512
Molecular FormulaC34H56O8
Molecular Weight592.81 g/mol
Exact Mass592.40
IUPAC Name7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
SMILESCCCC[C@H]1CC[C@H]([C@@H](/C=C/[C@@H]2[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1
InChIInChI=1S/C34H56O8/c1-2-3-10-24-15-16-25(21-24)30(41-33-13-6-8-19-39-33)18-17-27-28(22-26(35)11-4-5-12-32(37)38)29(36)23-31(27)42-34-14-7-9-20-40-34/h17-18,24-25,27-31,33-34,36H,2-16,19-23H2,1H3,(H,37,38)/b18-17+/t24-,25-,27+,28+,29-,30+,31+,33?,34?/m0/s1
InChIKeyMOEJOXOQZRVTLI-KOVFWUTPSA-N
XLogP6.57
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
1-[(1R,2R,3R,5S)-2-[(3S)-3-cyclopentyl-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-7-(oxan-2-yloxy)heptan-2-one
CID 22827804
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 86744832
(Z)-7-[(1R,2R,5S)-3,5-dihydroxy-2-[(E)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70512039
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enal
CID 88728745
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-(3-ethylcyclopentyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoate
CID 70606698
5-[(3aR,4R,5R,6aR)-5-hydroxy-2-methoxy-4-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-yl]pentanoic acid
CID 70510370
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-deuterio-3-(oxan-2-yloxy)oct-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 88768472
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273338
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273339
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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid (CID 70423512) is 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is CCCC[C@H]1CC[C@H]([C@@H](/C=C/[C@@H]2[C@@H](CC(=O)CCCCC(=O)O)[C@@H](O)C[C@H]2OC2CCCCO2)OC2CCCCO2)C1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
The InChIKey is MOEJOXOQZRVTLI-KOVFWUTPSA-N. The full InChI is InChI=1S/C34H56O8/c1-2-3-10-24-15-16-25(21-24)30(41-33-13-6-8-19-39-33)18-17-27-28(22-26(35)11-4-5-12-32(37)38)29(36)23-31(27)42-34-14-7-9-20-40-34/h17-18,24-25,27-31,33-34,36H,2-16,19-23H2,1H3,(H,37,38)/b18-17+/t24-,25-,27+,28+,29-,30+,31+,33?,34?/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid?
7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid has a molecular weight of 592.81 g/mol, XLogP of 6.57, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-2-[(E,3S)-3-[(1S,3S)-3-butylcyclopentyl]-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid is sourced from PubChem (CID 70423512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).