(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one

C24H46O4 — CID 52943285

IUPAC(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2,27)20-24(3)21(25)19-22(26)28-24/h21,25,27H,4-20H2,1-3H3/t21-,23+,24-/m0/s1
InChIKeyBOZAKLGASKUEFD-QTJGBDASSA-N
MW398.63 g/mol
LogP6.07
Rot. Bonds17

About (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one

(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one (PubChem CID 52943285) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one
PubChem CID52943285
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one
SMILESCCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O
InChIInChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2,27)20-24(3)21(25)19-22(26)28-24/h21,25,27H,4-20H2,1-3H3/t21-,23+,24-/m0/s1
InChIKeyBOZAKLGASKUEFD-QTJGBDASSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.07
H-Bond Donors ≤ 52
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 (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one (CID 52943285) is (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one is CCCCCCCCCCCCCCCC[C@@](C)(O)C[C@]1(C)OC(=O)C[C@@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one?
The InChIKey is BOZAKLGASKUEFD-QTJGBDASSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2,27)20-24(3)21(25)19-22(26)28-24/h21,25,27H,4-20H2,1-3H3/t21-,23+,24-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one?
(4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one has a molecular weight of 398.63 g/mol, XLogP of 6.07, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-[(2R)-2-hydroxy-2-methyloctadecyl]-5-methyloxolan-2-one is sourced from PubChem (CID 52943285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).