cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one

C21H38O4 — CID 70352327

IUPACcis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
SMILESCCCC[C@H](CO)C/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-2-3-10-17(16-23)11-9-13-19-18(20(24)15-21(19)25)12-7-5-4-6-8-14-22/h9,13,17-19,21-23,25H,2-8,10-12,14-16H2,1H3/b13-9+/t17-,18+,19+,21?/m0/s1
InChIKeyTXOYQKJVEQUNRB-ZITSJYNPSA-N
MW354.53 g/mol
LogP3.63
Rot. Bonds14

About cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one

cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one (PubChem CID 70352327) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
PubChem CID70352327
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namecis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
SMILESCCCC[C@H](CO)C/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C21H38O4/c1-2-3-10-17(16-23)11-9-13-19-18(20(24)15-21(19)25)12-7-5-4-6-8-14-22/h9,13,17-19,21-23,25H,2-8,10-12,14-16H2,1H3/b13-9+/t17-,18+,19+,21?/m0/s1
InChIKeyTXOYQKJVEQUNRB-ZITSJYNPSA-N
XLogP3.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
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 cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one (CID 70352327) is cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one is CCCC[C@H](CO)C/C=C/[C@H]1C(O)CC(=O)[C@@H]1CCCCCCCO.
What is the InChIKey of cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one?
The InChIKey is TXOYQKJVEQUNRB-ZITSJYNPSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-10-17(16-23)11-9-13-19-18(20(24)15-21(19)25)12-7-5-4-6-8-14-22/h9,13,17-19,21-23,25H,2-8,10-12,14-16H2,1H3/b13-9+/t17-,18+,19+,21?/m0/s1.
What are the key properties of cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one?
cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one has a molecular weight of 354.53 g/mol, XLogP of 3.63, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 70352327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).