6,3-Glucuronolactone acetonide

C9H12O6 — CID 436084

IUPAC9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(OC2C3C(C(C(=O)O3)O)OC2O1)C
InChIInChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3
InChIKeyBDBGJSXZKMTMGP-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.50
Rot. Bonds

About 6,3-Glucuronolactone acetonide

6,3-Glucuronolactone acetonide (PubChem CID 436084) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.

Molecular Properties

Compound Name6,3-Glucuronolactone acetonide
PubChem CID436084
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
SMILESCC1(OC2C3C(C(C(=O)O3)O)OC2O1)C
InChIInChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3
InChIKeyBDBGJSXZKMTMGP-UHFFFAOYSA-N
XLogP-0.50
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity314

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,3-Glucuronolactone acetonide?
The IUPAC name of 6,3-Glucuronolactone acetonide (CID 436084) is 9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one.
What is the SMILES notation for 6,3-Glucuronolactone acetonide?
The canonical SMILES for 6,3-Glucuronolactone acetonide is CC1(OC2C3C(C(C(=O)O3)O)OC2O1)C.
What is the InChIKey of 6,3-Glucuronolactone acetonide?
The InChIKey is BDBGJSXZKMTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3.
What are the key properties of 6,3-Glucuronolactone acetonide?
6,3-Glucuronolactone acetonide has a molecular weight of 216.19 g/mol, XLogP of -0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,3-Glucuronolactone acetonide is sourced from PubChem (CID 436084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).