(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C9H16O6S — CID 134993120

IUPAC(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](S(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O6S/c1-9(2)14-5-6(15-9)8(16(4,10)11)13-7(5)12-3/h5-8H,1-4H3/t5-,6+,7-,8-/m1/s1
InChIKeyOXBZPKCMEUZXSQ-ULAWRXDQSA-N
MW252.29 g/mol
LogP-0.12
Rot. Bonds2

About (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 134993120) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID134993120
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Name(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@H](S(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O6S/c1-9(2)14-5-6(15-9)8(16(4,10)11)13-7(5)12-3/h5-8H,1-4H3/t5-,6+,7-,8-/m1/s1
InChIKeyOXBZPKCMEUZXSQ-ULAWRXDQSA-N
XLogP-0.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 134993120) is (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CO[C@@H]1O[C@H](S(C)(=O)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is OXBZPKCMEUZXSQ-ULAWRXDQSA-N. The full InChI is InChI=1S/C9H16O6S/c1-9(2)14-5-6(15-9)8(16(4,10)11)13-7(5)12-3/h5-8H,1-4H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 252.29 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 134993120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).