(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one

C20H28O3 — CID 67428000

IUPAC(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCCCC=C(O)[C@H]1[C@H](O)CC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-9-12-17(21)20-16(18(22)14-19(20)23)13-15-10-7-6-8-11-15/h6-8,10-12,16,19-21,23H,2-5,9,13-14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyBAWXCZSSPXPEEA-DBVUQKKJSA-N
MW316.44 g/mol
LogP4.21
Rot. Bonds8

About (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one

(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one (PubChem CID 67428000) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one
PubChem CID67428000
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one
SMILESCCCCCCC=C(O)[C@H]1[C@H](O)CC(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H28O3/c1-2-3-4-5-9-12-17(21)20-16(18(22)14-19(20)23)13-15-10-7-6-8-11-15/h6-8,10-12,16,19-21,23H,2-5,9,13-14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyBAWXCZSSPXPEEA-DBVUQKKJSA-N
XLogP4.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one (CID 67428000) is (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one is CCCCCCC=C(O)[C@H]1[C@H](O)CC(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one?
The InChIKey is BAWXCZSSPXPEEA-DBVUQKKJSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-9-12-17(21)20-16(18(22)14-19(20)23)13-15-10-7-6-8-11-15/h6-8,10-12,16,19-21,23H,2-5,9,13-14H2,1H3/t16-,19+,20-/m0/s1.
What are the key properties of (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one?
(2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-benzyl-4-hydroxy-3-(1-hydroxyoct-1-enyl)cyclopentan-1-one is sourced from PubChem (CID 67428000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).