(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid

C16H26O6 — CID 70584245

IUPAC(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C[C@H]1[C@H](C=CCCCCCCO)[C@@H](C(=O)O)C[C@H]1O
InChIInChI=1S/C16H26O6/c17-8-6-4-2-1-3-5-7-11-12(10-15(19)20)14(18)9-13(11)16(21)22/h5,7,11-14,17-18H,1-4,6,8-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m0/s1
InChIKeyGVHBSBANPSQHHX-XDQVBPFNSA-N
MW314.38 g/mol
LogP1.66
Rot. Bonds10

About (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid (PubChem CID 70584245) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid
PubChem CID70584245
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C[C@H]1[C@H](C=CCCCCCCO)[C@@H](C(=O)O)C[C@H]1O
InChIInChI=1S/C16H26O6/c17-8-6-4-2-1-3-5-7-11-12(10-15(19)20)14(18)9-13(11)16(21)22/h5,7,11-14,17-18H,1-4,6,8-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m0/s1
InChIKeyGVHBSBANPSQHHX-XDQVBPFNSA-N
XLogP1.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid (CID 70584245) is (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid is O=C(O)C[C@H]1[C@H](C=CCCCCCCO)[C@@H](C(=O)O)C[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid?
The InChIKey is GVHBSBANPSQHHX-XDQVBPFNSA-N. The full InChI is InChI=1S/C16H26O6/c17-8-6-4-2-1-3-5-7-11-12(10-15(19)20)14(18)9-13(11)16(21)22/h5,7,11-14,17-18H,1-4,6,8-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 1.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-(8-hydroxyoct-1-enyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70584245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).