(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

C9H16O4S — CID 10878680

IUPAC(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
SMILESCO[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C9H16O4S/c1-9(2)12-5-4-14-8(11-3)6(10)7(5)13-9/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyQEBMPYJOYIXGGG-ULAWRXDQSA-N
MW220.29 g/mol
LogP0.59
Rot. Bonds1

About (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol

(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol (PubChem CID 10878680) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol.

Molecular Properties

Compound Name(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
PubChem CID10878680
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol
SMILESCO[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C9H16O4S/c1-9(2)12-5-4-14-8(11-3)6(10)7(5)13-9/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1
InChIKeyQEBMPYJOYIXGGG-ULAWRXDQSA-N
XLogP0.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol 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 (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The IUPAC name of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol (CID 10878680) is (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol.
What is the SMILES notation for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The canonical SMILES for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol is CO[C@@H]1SC[C@H]2OC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
The InChIKey is QEBMPYJOYIXGGG-ULAWRXDQSA-N. The full InChI is InChI=1S/C9H16O4S/c1-9(2)12-5-4-14-8(11-3)6(10)7(5)13-9/h5-8,10H,4H2,1-3H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol?
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol has a molecular weight of 220.29 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-ol is sourced from PubChem (CID 10878680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).