propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

C28H49ClO6 — CID 68928276

IUPACpropyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCOC(=O)CCCCCC[C@@H]1[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](OC2CCCCO2)C[C@@H]1Cl
InChIInChI=1S/C28H49ClO6/c1-3-18-33-27(32)14-7-5-4-6-13-23-24(17-16-22(31)12-10-11-21(2)30)26(20-25(23)29)35-28-15-8-9-19-34-28/h16-17,21-26,28,30-31H,3-15,18-20H2,1-2H3/t21-,22+,23-,24+,25+,26-,28?/m1/s1
InChIKeySGTBTXSZWVGSDS-SFVVGJSXSA-N
MW517.15 g/mol
LogP5.90
Rot. Bonds17

About propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate

propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (PubChem CID 68928276) has the molecular formula C28H49ClO6 and a molecular weight of 517.15 g/mol. Its IUPAC name is propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.

Molecular Properties

Compound Namepropyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
PubChem CID68928276
Molecular FormulaC28H49ClO6
Molecular Weight517.15 g/mol
Exact Mass516.32
IUPAC Namepropyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
SMILESCCCOC(=O)CCCCCC[C@@H]1[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](OC2CCCCO2)C[C@@H]1Cl
InChIInChI=1S/C28H49ClO6/c1-3-18-33-27(32)14-7-5-4-6-13-23-24(17-16-22(31)12-10-11-21(2)30)26(20-25(23)29)35-28-15-8-9-19-34-28/h16-17,21-26,28,30-31H,3-15,18-20H2,1-2H3/t21-,22+,23-,24+,25+,26-,28?/m1/s1
InChIKeySGTBTXSZWVGSDS-SFVVGJSXSA-N
XLogP5.90
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.15
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate with MolForge

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Related Compounds

propyl 7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]heptanoate
CID 68932079
(E)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937871
methyl 5-[3-[(1R,3R)-5-chloro-2-[(E)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 89187627
(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
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7S)-3-hydroxy-9-[hydroxy(dimethyl)silyl]-7,9-dimethyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
CID 67478641
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-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
2-[4-[2-[(1R,2R,3R,5S)-5-hydroxy-2-[(3S)-4-[3-(methoxymethyl)phenyl]-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]ethylsulfanyl]butanoyloxy]ethyl nonanoate
CID 91283524
7-[(1R,2R,3R,5S)-2-[(Z,3S,7R)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 125183255
propan-2-yl 9-[(2R,3R,5R)-5-acetyloxy-2-(4,4-difluoro-3-oxodec-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]nonanoate
CID 141245888
[2-[5-[(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]thiophen-2-yl]pentanoyloxy]-3-octadecanoyloxypropyl] octadecanoate
CID 86738739

Frequently Asked Questions

What is the IUPAC name of propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The IUPAC name of propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate (CID 68928276) is propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate.
What is the SMILES notation for propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The canonical SMILES for propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is CCCOC(=O)CCCCCC[C@@H]1[C@H](C=C[C@@H](O)CCC[C@@H](C)O)[C@H](OC2CCCCO2)C[C@@H]1Cl.
What is the InChIKey of propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
The InChIKey is SGTBTXSZWVGSDS-SFVVGJSXSA-N. The full InChI is InChI=1S/C28H49ClO6/c1-3-18-33-27(32)14-7-5-4-6-13-23-24(17-16-22(31)12-10-11-21(2)30)26(20-25(23)29)35-28-15-8-9-19-34-28/h16-17,21-26,28,30-31H,3-15,18-20H2,1-2H3/t21-,22+,23-,24+,25+,26-,28?/m1/s1.
What are the key properties of propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate?
propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate has a molecular weight of 517.15 g/mol, XLogP of 5.90, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-[(1R,2S,3R,5S)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate is sourced from PubChem (CID 68928276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).