(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one

C11H16O5 — CID 90662163

IUPAC(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one
SMILESCC1(C)O[C@H]2OC3CCC(=O)C[C@@]3(O)[C@H]2O1
InChIInChI=1S/C11H16O5/c1-10(2)15-8-9(16-10)14-7-4-3-6(12)5-11(7,8)13/h7-9,13H,3-5H2,1-2H3/t7?,8-,9+,11-/m0/s1
InChIKeyCIZJVNWLOIYUJC-GCLMCXFESA-N
MW228.24 g/mol
LogP0.35
Rot. Bonds

About (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one

(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one (PubChem CID 90662163) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one.

Molecular Properties

Compound Name(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one
PubChem CID90662163
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one
SMILESCC1(C)O[C@H]2OC3CCC(=O)C[C@@]3(O)[C@H]2O1
InChIInChI=1S/C11H16O5/c1-10(2)15-8-9(16-10)14-7-4-3-6(12)5-11(7,8)13/h7-9,13H,3-5H2,1-2H3/t7?,8-,9+,11-/m0/s1
InChIKeyCIZJVNWLOIYUJC-GCLMCXFESA-N
XLogP0.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-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 (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one?
The IUPAC name of (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one (CID 90662163) is (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one.
What is the SMILES notation for (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one?
The canonical SMILES for (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one is CC1(C)O[C@H]2OC3CCC(=O)C[C@@]3(O)[C@H]2O1.
What is the InChIKey of (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one?
The InChIKey is CIZJVNWLOIYUJC-GCLMCXFESA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2)15-8-9(16-10)14-7-4-3-6(12)5-11(7,8)13/h7-9,13H,3-5H2,1-2H3/t7?,8-,9+,11-/m0/s1.
What are the key properties of (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one?
(3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one has a molecular weight of 228.24 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS,8bR)-8a-hydroxy-2,2-dimethyl-3a,4a,5,6,8,8b-hexahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-one is sourced from PubChem (CID 90662163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).