(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one

C13H22O3 — CID 163115213

IUPAC(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
SMILESCCCCCCC[C@H]1OC(=O)C=C(C)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-13(15)10(2)9-12(14)16-11/h9,11,13,15H,3-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyXDKXBWVRABOZNQ-YPMHNXCESA-N
MW226.32 g/mol
LogP2.58
Rot. Bonds6

About (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one

(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one (PubChem CID 163115213) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
PubChem CID163115213
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
SMILESCCCCCCC[C@H]1OC(=O)C=C(C)[C@@H]1O
InChIInChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-13(15)10(2)9-12(14)16-11/h9,11,13,15H,3-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyXDKXBWVRABOZNQ-YPMHNXCESA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.58
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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(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
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(2R,3S)-3-[tert-butyl(dimethyl)silyl]-2-undecyl-2,3-dihydropyran-6-one
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one (CID 163115213) is (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one is CCCCCCC[C@H]1OC(=O)C=C(C)[C@@H]1O.
What is the InChIKey of (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is XDKXBWVRABOZNQ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-5-6-7-8-11-13(15)10(2)9-12(14)16-11/h9,11,13,15H,3-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one?
(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 226.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 163115213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).