(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one

C22H42O4 — CID 70377557

IUPAC(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(C)(O)CCCC
InChIInChI=1S/C22H42O4/c1-4-6-8-9-10-11-12-17-19(24)16-20(25)21(17)18(23)13-15-22(3,26)14-7-5-2/h17-18,20-21,23,25-26H,4-16H2,1-3H3/t17-,18?,20+,21-,22?/m0/s1
InChIKeyBTDLXPFJRMOSKS-YZEJOSAVSA-N
MW370.57 g/mol
LogP4.39
Rot. Bonds14

About (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one

(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one (PubChem CID 70377557) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
PubChem CID70377557
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one
SMILESCCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(C)(O)CCCC
InChIInChI=1S/C22H42O4/c1-4-6-8-9-10-11-12-17-19(24)16-20(25)21(17)18(23)13-15-22(3,26)14-7-5-2/h17-18,20-21,23,25-26H,4-16H2,1-3H3/t17-,18?,20+,21-,22?/m0/s1
InChIKeyBTDLXPFJRMOSKS-YZEJOSAVSA-N
XLogP4.39
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one (CID 70377557) is (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one is CCCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1C(O)CCC(C)(O)CCCC.
What is the InChIKey of (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
The InChIKey is BTDLXPFJRMOSKS-YZEJOSAVSA-N. The full InChI is InChI=1S/C22H42O4/c1-4-6-8-9-10-11-12-17-19(24)16-20(25)21(17)18(23)13-15-22(3,26)14-7-5-2/h17-18,20-21,23,25-26H,4-16H2,1-3H3/t17-,18?,20+,21-,22?/m0/s1.
What are the key properties of (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one?
(2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one has a molecular weight of 370.57 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-(1,4-dihydroxy-4-methyloctyl)-4-hydroxy-2-octylcyclopentan-1-one is sourced from PubChem (CID 70377557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).