(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one

C24H44O4 — CID 122178734

IUPAC(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)19-22(26)20-23-17-15-18-24(27)28-23/h15,18,21-23,25-26H,2-14,16-17,19-20H2,1H3/t21-,22+,23-/m1/s1
InChIKeyPEUFOVAAHWGDIF-XPWALMASSA-N
MW396.61 g/mol
LogP5.84
Rot. Bonds18

About (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one

(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one (PubChem CID 122178734) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
PubChem CID122178734
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)19-22(26)20-23-17-15-18-24(27)28-23/h15,18,21-23,25-26H,2-14,16-17,19-20H2,1H3/t21-,22+,23-/m1/s1
InChIKeyPEUFOVAAHWGDIF-XPWALMASSA-N
XLogP5.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 55.84
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 (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one (CID 122178734) is (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one?
The InChIKey is PEUFOVAAHWGDIF-XPWALMASSA-N. The full InChI is InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)19-22(26)20-23-17-15-18-24(27)28-23/h15,18,21-23,25-26H,2-14,16-17,19-20H2,1H3/t21-,22+,23-/m1/s1.
What are the key properties of (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one?
(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one has a molecular weight of 396.61 g/mol, XLogP of 5.84, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 122178734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).