(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one

C15H24O8 — CID 162916874

IUPAC(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC[C@H]1OC(=O)C(C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
InChIInChI=1S/C15H24O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15/h6,8-12,15-19H,4-5H2,1-3H3/t6-,8-,9-,10-,11+,12-,15+/m1/s1
InChIKeyVABHQWYQFCUYOF-NCUMDNTGSA-N
MW332.35 g/mol
LogP-0.95
Rot. Bonds4

About (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one

(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (PubChem CID 162916874) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
PubChem CID162916874
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
SMILESCC[C@H]1OC(=O)C(C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C
InChIInChI=1S/C15H24O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15/h6,8-12,15-19H,4-5H2,1-3H3/t6-,8-,9-,10-,11+,12-,15+/m1/s1
InChIKeyVABHQWYQFCUYOF-NCUMDNTGSA-N
XLogP-0.95
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R)-2,3,5-trimethyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877522
2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877528
2,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2-ethyl-3,5-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one;2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 160635332
(2S,3R,4S,5S,6R)-2-[[(3R)-2-ethyl-6-hydroxy-3,5-dimethyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11175011
2-[(2-ethyl-6-hydroxy-3,5-dimethyl-3,6-dihydro-2H-pyran-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11221307
2-(hydroxymethyl)-6-[(6-hydroxy-2,3,5-trimethyl-3,6-dihydro-2H-pyran-4-yl)oxy]oxane-3,4,5-triol
CID 11278640
5-methyl-2-[2-[5-methyl-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]propan-2-yl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-3-one
CID 162976365
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
cyclohexane-1,2,3,4,5,6-hexol;bis((2R,4S,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol);(2R,4S,5R)-2-ethyl-6-methoxyoxane-3,4,5-triol
CID 158329736
(2S)-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 3050415
(2R)-3-butoxy-2-[(1R)-1,2-dihydroxyethyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-5-one
CID 46898601
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one (CID 162916874) is (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is CC[C@H]1OC(=O)C(C)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C.
What is the InChIKey of (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
The InChIKey is VABHQWYQFCUYOF-NCUMDNTGSA-N. The full InChI is InChI=1S/C15H24O8/c1-4-8-6(2)13(7(3)14(20)21-8)23-15-12(19)11(18)10(17)9(5-16)22-15/h6,8-12,15-19H,4-5H2,1-3H3/t6-,8-,9-,10-,11+,12-,15+/m1/s1.
What are the key properties of (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one?
(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one has a molecular weight of 332.35 g/mol, XLogP of -0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 162916874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).