(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

C13H20O7 — CID 56926606

IUPAC(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C(CO)=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h5,9-11,14,16H,6H2,1-4H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyICUZRIOLQDMNQY-KSSYENDESA-N
MW288.30 g/mol
LogP-0.64
Rot. Bonds3

About (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one

(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (PubChem CID 56926606) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.

Molecular Properties

Compound Name(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
PubChem CID56926606
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C(CO)=CC(=O)[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h5,9-11,14,16H,6H2,1-4H3/t9-,10+,11+,12-,13-/m1/s1
InChIKeyICUZRIOLQDMNQY-KSSYENDESA-N
XLogP-0.64
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The IUPAC name of (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one (CID 56926606) is (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one.
What is the SMILES notation for (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The canonical SMILES for (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is CO[C@]1(C)O[C@H]2[C@H](O)C(CO)=CC(=O)[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
The InChIKey is ICUZRIOLQDMNQY-KSSYENDESA-N. The full InChI is InChI=1S/C13H20O7/c1-12(17-3)13(2,18-4)20-11-9(16)7(6-14)5-8(15)10(11)19-12/h5,9-11,14,16H,6H2,1-4H3/t9-,10+,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one?
(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one has a molecular weight of 288.30 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one is sourced from PubChem (CID 56926606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).