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

C14H24O3 — CID 13116584

IUPAC(2S,3R)-2-ethyl-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](CC)O1
InChIInChI=1S/C14H24O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,11-12,15H,6-7H2,1-5H3/t8?,9-,11?,12+/m1/s1
InChIKeyRYMJYHVKZRJHCX-SUMRLAOFSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds4

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

(2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one (PubChem CID 13116584) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
PubChem CID13116584
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(2S,3R)-2-ethyl-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](CC)O1
InChIInChI=1S/C14H24O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,11-12,15H,6-7H2,1-5H3/t8?,9-,11?,12+/m1/s1
InChIKeyRYMJYHVKZRJHCX-SUMRLAOFSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one (CID 13116584) is (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2-ethyl-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](CC)O1.
What is the InChIKey of (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
The InChIKey is RYMJYHVKZRJHCX-SUMRLAOFSA-N. The full InChI is InChI=1S/C14H24O3/c1-6-11(15)8(3)14-10(5)13(16)9(4)12(7-2)17-14/h8-9,11-12,15H,6-7H2,1-5H3/t8?,9-,11?,12+/m1/s1.
What are the key properties of (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one?
(2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one has a molecular weight of 240.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-6-(3-hydroxypentan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 13116584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).