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

C10H18O6S2 — CID 101384983

IUPAC[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate
SMILESCO[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-10(2)14-6-5-17-9(13-3)8(7(6)15-10)16-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyCBOBNIHVGJCIFQ-MAUMQABQSA-N
MW298.38 g/mol
LogP0.57
Rot. Bonds3

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

[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate (PubChem CID 101384983) has the molecular formula C10H18O6S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate
PubChem CID101384983
Molecular FormulaC10H18O6S2
Molecular Weight298.38 g/mol
Exact Mass298.05
IUPAC Name[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate
SMILESCO[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O
InChIInChI=1S/C10H18O6S2/c1-10(2)14-6-5-17-9(13-3)8(7(6)15-10)16-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1
InChIKeyCBOBNIHVGJCIFQ-MAUMQABQSA-N
XLogP0.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(3aR,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 16735502
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130230960
(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130226367
(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl) methanesulfonate
CID 73094971
[(1R,5S,6R,7R)-7-methylsulfonyloxy-8-oxa-3-thiabicyclo[3.2.1]octan-6-yl] methanesulfonate
CID 100969485
O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
CID 14336490
[(3aR,4R,7R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] methanesulfonate
CID 11122112
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
CID 58253138
[(3aS,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 10519626
S-[[(3aR,5S,6S,6aR)-2,2-dimethyl-6-methylsulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl] ethanethioate
CID 11709627

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate?
The IUPAC name of [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate (CID 101384983) is [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate.
What is the SMILES notation for [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate?
The canonical SMILES for [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate is CO[C@H]1SC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O.
What is the InChIKey of [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate?
The InChIKey is CBOBNIHVGJCIFQ-MAUMQABQSA-N. The full InChI is InChI=1S/C10H18O6S2/c1-10(2)14-6-5-17-9(13-3)8(7(6)15-10)16-18(4,11)12/h6-9H,5H2,1-4H3/t6-,7-,8+,9-/m0/s1.
What are the key properties of [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate?
[(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate has a molecular weight of 298.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-thiopyrano[3,4-d][1,3]dioxol-7-yl] methanesulfonate is sourced from PubChem (CID 101384983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).