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

C12H22O6S — CID 102392910

IUPAC(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@@H](CS(=O)(=O)C(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O6S/c1-7(2)19(13,14)6-8-9-10(11(15-5)16-8)18-12(3,4)17-9/h7-11H,6H2,1-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyZZGZHZRLPBUOAM-LNFKQOIKSA-N
MW294.37 g/mol
LogP0.70
Rot. Bonds4

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

(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 102392910) has the molecular formula C12H22O6S and a molecular weight of 294.37 g/mol. Its IUPAC name is (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID102392910
Molecular FormulaC12H22O6S
Molecular Weight294.37 g/mol
Exact Mass294.11
IUPAC Name(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCO[C@@H]1O[C@@H](CS(=O)(=O)C(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H22O6S/c1-7(2)19(13,14)6-8-9-10(11(15-5)16-8)18-12(3,4)17-9/h7-11H,6H2,1-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyZZGZHZRLPBUOAM-LNFKQOIKSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,6S,6aS)-6-(2-fluoroethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 53684814
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
S-[[(2S,3S,4S,5S)-4,5-dimethoxy-3-methylsulfonyloxyoxolan-2-yl]methyl] ethanethioate
CID 21589187
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-propylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134927930
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-methylsulfonyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134927931
(3aS,4R,6R,6aR)-6-methoxy-2,2-dimethyl-4-methylsulfonyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134993120
2-Ethyltetrahydrothieno[3,4-d][1,3]dioxole 5,5-dioxide
CID 293720
S-[[(3aR,4R,6S,6aR)-4-methoxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl] ethanethioate
CID 21607883
[(3aR,4R,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanesulfonic acid
CID 18393341
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methanesulfonic acid
CID 21832662
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
1-[[(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]ethanol
CID 67733196

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 102392910) is (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CO[C@@H]1O[C@@H](CS(=O)(=O)C(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is ZZGZHZRLPBUOAM-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H22O6S/c1-7(2)19(13,14)6-8-9-10(11(15-5)16-8)18-12(3,4)17-9/h7-11H,6H2,1-5H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 294.37 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-6-(propan-2-ylsulfonylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 102392910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).