(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one

C16H28O3 — CID 23425707

IUPAC(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCCC(O)C(C)C1=C(C)C(=O)[C@H](C)[C@@H](C(C)CC)O1
InChIInChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9?,10?,11-,13?,15+/m0/s1
InChIKeyWMORWJLHTDSVLB-SOFFTPKBSA-N
MW268.40 g/mol
LogP3.32
Rot. Bonds5

About (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one

(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 23425707) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID23425707
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
SMILESCCC(O)C(C)C1=C(C)C(=O)[C@H](C)[C@@H](C(C)CC)O1
InChIInChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9?,10?,11-,13?,15+/m0/s1
InChIKeyWMORWJLHTDSVLB-SOFFTPKBSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one (CID 23425707) is (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one is CCC(O)C(C)C1=C(C)C(=O)[C@H](C)[C@@H](C(C)CC)O1.
What is the InChIKey of (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is WMORWJLHTDSVLB-SOFFTPKBSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-9(3)15-11(5)14(18)12(6)16(19-15)10(4)13(17)8-2/h9-11,13,15,17H,7-8H2,1-6H3/t9?,10?,11-,13?,15+/m0/s1.
What are the key properties of (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
(2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 268.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-butan-2-yl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 23425707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).