[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate

C23H42O7 — CID 156963876

IUPAC[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H42O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h12-13,17-22,24-28H,2-11,14-16H2,1H3/b13-12+/t17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyQUXXWFCCGPDOIB-ISWYLGGCSA-N
MW430.58 g/mol
LogP2.08
Rot. Bonds16

About [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate

[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate (PubChem CID 156963876) has the molecular formula C23H42O7 and a molecular weight of 430.58 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
PubChem CID156963876
Molecular FormulaC23H42O7
Molecular Weight430.58 g/mol
Exact Mass430.29
IUPAC Name[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O
InChIInChI=1S/C23H42O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h12-13,17-22,24-28H,2-11,14-16H2,1H3/b13-12+/t17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyQUXXWFCCGPDOIB-ISWYLGGCSA-N
XLogP2.08
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.08
H-Bond Donors ≤ 55
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

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] nonadecanoate
CID 157004325
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-2-hydroxypropyl] 10-methyldodecanoate
CID 157005572
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoate
CID 156963842
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate
CID 157002987
[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-hydroxypropan-2-yl] 18-methylnonadecanoate
CID 157008270
2,3-dihydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 171149062
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 13-methyltetradecanoate
CID 156974808
[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 11-methyldodecanoate
CID 157006683
[(2R)-2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] 18-methylicosanoate
CID 156974289
[(2R)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoyloxy]-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-hexadec-9-enoate
CID 156972108
[(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate
CID 157004013
[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
CID 157005644

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate (CID 156963876) is [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)OC[C@@H](O)CO)[C@@H](O)C[C@H]1O.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
The InChIKey is QUXXWFCCGPDOIB-ISWYLGGCSA-N. The full InChI is InChI=1S/C23H42O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h12-13,17-22,24-28H,2-11,14-16H2,1H3/b13-12+/t17-,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate?
[(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate has a molecular weight of 430.58 g/mol, XLogP of 2.08, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate is sourced from PubChem (CID 156963876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).