(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid

C21H34O7 — CID 54507531

IUPAC(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C[C@H]1[C@H](C=CCCCCCCOC2CCCCO2)[C@@H](C(=O)O)C[C@H]1O
InChIInChI=1S/C21H34O7/c22-18-13-17(21(25)26)15(16(18)14-19(23)24)9-5-3-1-2-4-7-11-27-20-10-6-8-12-28-20/h5,9,15-18,20,22H,1-4,6-8,10-14H2,(H,23,24)(H,25,26)/t15-,16-,17-,18+,20?/m0/s1
InChIKeyYGTXAJNMWDYVCY-YLQJXANPSA-N
MW398.50 g/mol
LogP3.21
Rot. Bonds12

About (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid

(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid (PubChem CID 54507531) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid
PubChem CID54507531
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C[C@H]1[C@H](C=CCCCCCCOC2CCCCO2)[C@@H](C(=O)O)C[C@H]1O
InChIInChI=1S/C21H34O7/c22-18-13-17(21(25)26)15(16(18)14-19(23)24)9-5-3-1-2-4-7-11-27-20-10-6-8-12-28-20/h5,9,15-18,20,22H,1-4,6-8,10-14H2,(H,23,24)(H,25,26)/t15-,16-,17-,18+,20?/m0/s1
InChIKeyYGTXAJNMWDYVCY-YLQJXANPSA-N
XLogP3.21
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid (CID 54507531) is (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid is O=C(O)C[C@H]1[C@H](C=CCCCCCCOC2CCCCO2)[C@@H](C(=O)O)C[C@H]1O.
What is the InChIKey of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid?
The InChIKey is YGTXAJNMWDYVCY-YLQJXANPSA-N. The full InChI is InChI=1S/C21H34O7/c22-18-13-17(21(25)26)15(16(18)14-19(23)24)9-5-3-1-2-4-7-11-27-20-10-6-8-12-28-20/h5,9,15-18,20,22H,1-4,6-8,10-14H2,(H,23,24)(H,25,26)/t15-,16-,17-,18+,20?/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid?
(1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(carboxymethyl)-4-hydroxy-2-[8-(oxan-2-yloxy)oct-1-enyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54507531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).