(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one

C24H38O3 — CID 146171515

IUPAC(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(c1ccccc1)[C@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-21(20-16-13-12-14-17-20)22-23(25)19(2)27-24(22)26/h12-14,16-17,19,21-23,25H,3-11,15,18H2,1-2H3/t19-,21?,22+,23+/m0/s1
InChIKeyRPVBRXUOUJPWDE-AOWFSAADSA-N
MW374.57 g/mol
LogP6.00
Rot. Bonds13

About (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one

(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one (PubChem CID 146171515) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
PubChem CID146171515
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one
SMILESCCCCCCCCCCCCC(c1ccccc1)[C@H]1C(=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-21(20-16-13-12-14-17-20)22-23(25)19(2)27-24(22)26/h12-14,16-17,19,21-23,25H,3-11,15,18H2,1-2H3/t19-,21?,22+,23+/m0/s1
InChIKeyRPVBRXUOUJPWDE-AOWFSAADSA-N
XLogP6.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 11077856
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2-phenylhexadecanoyl 2-phenylhexadecanoate
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1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
2-phenylheptanamide
CID 67221214
3-hexadecyl-2-phenylnonadecan-1-amine
CID 175285044
dihydroxy(oxo)phosphanium;1-phenylundecan-1-ol
CID 69241764

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one (CID 146171515) is (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one is CCCCCCCCCCCCC(c1ccccc1)[C@H]1C(=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one?
The InChIKey is RPVBRXUOUJPWDE-AOWFSAADSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-15-18-21(20-16-13-12-14-17-20)22-23(25)19(2)27-24(22)26/h12-14,16-17,19,21-23,25H,3-11,15,18H2,1-2H3/t19-,21?,22+,23+/m0/s1.
What are the key properties of (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one?
(3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one has a molecular weight of 374.57 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-hydroxy-5-methyl-3-(1-phenyltridecyl)oxolan-2-one is sourced from PubChem (CID 146171515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).