(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid

C30H50O7 — CID 10994952

IUPAC(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H50O7/c1-2-3-6-13-23(36-29-16-9-11-20-34-29)18-19-25-24(14-7-4-5-8-15-28(32)33)26(31)22-27(25)37-30-17-10-12-21-35-30/h4,7,18-19,23-27,29-31H,2-3,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,26-,27+,29?,30?/m0/s1
InChIKeyDHDSQOQCUGLPLH-DCASUPPBSA-N
MW522.72 g/mol
LogP6.14
Rot. Bonds16

About (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 10994952) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID10994952
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C30H50O7/c1-2-3-6-13-23(36-29-16-9-11-20-34-29)18-19-25-24(14-7-4-5-8-15-28(32)33)26(31)22-27(25)37-30-17-10-12-21-35-30/h4,7,18-19,23-27,29-31H,2-3,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,26-,27+,29?,30?/m0/s1
InChIKeyDHDSQOQCUGLPLH-DCASUPPBSA-N
XLogP6.14
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid (CID 10994952) is (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid is CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is DHDSQOQCUGLPLH-DCASUPPBSA-N. The full InChI is InChI=1S/C30H50O7/c1-2-3-6-13-23(36-29-16-9-11-20-34-29)18-19-25-24(14-7-4-5-8-15-28(32)33)26(31)22-27(25)37-30-17-10-12-21-35-30/h4,7,18-19,23-27,29-31H,2-3,5-6,8-17,20-22H2,1H3,(H,32,33)/b7-4-,19-18+/t23-,24+,25+,26-,27+,29?,30?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 522.72 g/mol, XLogP of 6.14, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 10994952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).