(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one

C24H38O2 — CID 10970396

IUPAC(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one
SMILESC[C@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIInChI=1S/C24H38O2/c1-21-20-24(2,26-23(21)25)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,21H,3-10,12,15-16,19-20H2,1-2H3/t21-,24+/m0/s1
InChIKeyFAIZHPBXQAJJPL-XUZZJYLKSA-N
MW358.57 g/mol
LogP6.86
Rot. Bonds13

About (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one

(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one (PubChem CID 10970396) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one
PubChem CID10970396
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one
SMILESC[C@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIInChI=1S/C24H38O2/c1-21-20-24(2,26-23(21)25)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,21H,3-10,12,15-16,19-20H2,1-2H3/t21-,24+/m0/s1
InChIKeyFAIZHPBXQAJJPL-XUZZJYLKSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 56.86
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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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one?
The IUPAC name of (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one (CID 10970396) is (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one?
The canonical SMILES for (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one is C[C@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O.
What is the InChIKey of (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one?
The InChIKey is FAIZHPBXQAJJPL-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H38O2/c1-21-20-24(2,26-23(21)25)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h11,13-14,17-18,21H,3-10,12,15-16,19-20H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one?
(3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one has a molecular weight of 358.57 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-5-(12-phenyldodecyl)oxolan-2-one is sourced from PubChem (CID 10970396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).