(3S,5S)-3-phenyl-5-tridecyloxolan-2-one

C23H36O2 — CID 10860874

IUPAC(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1C[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-22(23(24)25-21)20-16-13-12-14-17-20/h12-14,16-17,21-22H,2-11,15,18-19H2,1H3/t21-,22-/m0/s1
InChIKeyLPWVNPWGXPBLAB-VXKWHMMOSA-N
MW344.54 g/mol
LogP6.79
Rot. Bonds13

About (3S,5S)-3-phenyl-5-tridecyloxolan-2-one

(3S,5S)-3-phenyl-5-tridecyloxolan-2-one (PubChem CID 10860874) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3S,5S)-3-phenyl-5-tridecyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
PubChem CID10860874
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
SMILESCCCCCCCCCCCCC[C@H]1C[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-22(23(24)25-21)20-16-13-12-14-17-20/h12-14,16-17,21-22H,2-11,15,18-19H2,1H3/t21-,22-/m0/s1
InChIKeyLPWVNPWGXPBLAB-VXKWHMMOSA-N
XLogP6.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
CID 139603112
3-phenylmethoxy-5-undecyloxolan-2-one
CID 140613316
[4-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 15653395
[4-[(3S,5S)-5-hexyl-2-oxooxolan-3-yl]phenyl] 4-octoxybenzoate
CID 100993576
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
3-chloro-5-octyloxolan-2-one
CID 3017732
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
3-(4-butylphenyl)-5-phenyloxolan-2-one
CID 67810185
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-phenyl-5-tridecyloxolan-2-one?
The IUPAC name of (3S,5S)-3-phenyl-5-tridecyloxolan-2-one (CID 10860874) is (3S,5S)-3-phenyl-5-tridecyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-phenyl-5-tridecyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-phenyl-5-tridecyloxolan-2-one is CCCCCCCCCCCCC[C@H]1C[C@@H](c2ccccc2)C(=O)O1.
What is the InChIKey of (3S,5S)-3-phenyl-5-tridecyloxolan-2-one?
The InChIKey is LPWVNPWGXPBLAB-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21-19-22(23(24)25-21)20-16-13-12-14-17-20/h12-14,16-17,21-22H,2-11,15,18-19H2,1H3/t21-,22-/m0/s1.
What are the key properties of (3S,5S)-3-phenyl-5-tridecyloxolan-2-one?
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one has a molecular weight of 344.54 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-phenyl-5-tridecyloxolan-2-one is sourced from PubChem (CID 10860874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).