(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one

C41H78O2 — CID 162875478

IUPAC(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1C=CC(=O)OC1
InChIInChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1
InChIKeyHXOPHIGECNIDJY-FAIXQHPJSA-N
MW603.07 g/mol
LogP14.39
Rot. Bonds35

About (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one

(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one (PubChem CID 162875478) has the molecular formula C41H78O2 and a molecular weight of 603.07 g/mol. Its IUPAC name is (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
PubChem CID162875478
Molecular FormulaC41H78O2
Molecular Weight603.07 g/mol
Exact Mass602.60
IUPAC Name(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1C=CC(=O)OC1
InChIInChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1
InChIKeyHXOPHIGECNIDJY-FAIXQHPJSA-N
XLogP14.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.07
LogP ≤ 514.39
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)-3-hexatriacontyl-2,3-dihydropyran-6-one?
The IUPAC name of (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one (CID 162875478) is (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one?
The canonical SMILES for (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1C=CC(=O)OC1.
What is the InChIKey of (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one?
The InChIKey is HXOPHIGECNIDJY-FAIXQHPJSA-N. The full InChI is InChI=1S/C41H78O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-40-37-38-41(42)43-39-40/h37-38,40H,2-36,39H2,1H3/t40-/m0/s1.
What are the key properties of (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one?
(3S)-3-hexatriacontyl-2,3-dihydropyran-6-one has a molecular weight of 603.07 g/mol, XLogP of 14.39, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hexatriacontyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 162875478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).