(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

C13H16O6 — CID 100992281

IUPAC(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCO[C@@H]1c2c(cc(C3OC3C)oc2=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H16O6/c1-5-10(14)12(16-3)9-7(17-5)4-8(19-13(9)15)11-6(2)18-11/h4-6,10-12,14H,1-3H3/t5-,6?,10-,11?,12+/m0/s1
InChIKeyYAURGDXRZRXJEE-MWNRKUIGSA-N
MW268.26 g/mol
LogP0.93
Rot. Bonds2

About (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one

(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (PubChem CID 100992281) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.

Molecular Properties

Compound Name(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
PubChem CID100992281
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
SMILESCO[C@@H]1c2c(cc(C3OC3C)oc2=O)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C13H16O6/c1-5-10(14)12(16-3)9-7(17-5)4-8(19-13(9)15)11-6(2)18-11/h4-6,10-12,14H,1-3H3/t5-,6?,10-,11?,12+/m0/s1
InChIKeyYAURGDXRZRXJEE-MWNRKUIGSA-N
XLogP0.93
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-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 (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The IUPAC name of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one (CID 100992281) is (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one.
What is the SMILES notation for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The canonical SMILES for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is CO[C@@H]1c2c(cc(C3OC3C)oc2=O)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
The InChIKey is YAURGDXRZRXJEE-MWNRKUIGSA-N. The full InChI is InChI=1S/C13H16O6/c1-5-10(14)12(16-3)9-7(17-5)4-8(19-13(9)15)11-6(2)18-11/h4-6,10-12,14H,1-3H3/t5-,6?,10-,11?,12+/m0/s1.
What are the key properties of (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one?
(2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one has a molecular weight of 268.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-hydroxy-4-methoxy-2-methyl-7-(3-methyloxiran-2-yl)-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one is sourced from PubChem (CID 100992281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).