(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C11H20O7S — CID 100922279

IUPAC(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@H]1O[C@H](CS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H20O7S/c1-11(2)17-8-6(5-19(4,13)14)16-10(15-3)7(12)9(8)18-11/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10+/m1/s1
InChIKeyIJQHOZOQCAODCV-SPFKKGSWSA-N
MW296.34 g/mol
LogP-0.72
Rot. Bonds3

About (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 100922279) has the molecular formula C11H20O7S and a molecular weight of 296.34 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID100922279
Molecular FormulaC11H20O7S
Molecular Weight296.34 g/mol
Exact Mass296.09
IUPAC Name(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@H]1O[C@H](CS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H20O7S/c1-11(2)17-8-6(5-19(4,13)14)16-10(15-3)7(12)9(8)18-11/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10+/m1/s1
InChIKeyIJQHOZOQCAODCV-SPFKKGSWSA-N
XLogP-0.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 100920818
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156914
(2R,4aR,6R,7S,8S,8aR)-6-(hydroxymethyl)-2-(methylsulfonylmethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 10685473
(2S,3R,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44156920
(2S,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanylmethyl]-6-methoxyoxane-3,4,5-triol
CID 44592201
(3R,4S,5R,6S)-6-(methylsulfonylmethyl)oxane-2,3,4,5-tetrol
CID 46905198
(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50906897
(2S,3R,4S,5R,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50906898
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907092
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907094
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907095
(2R,3R,4R,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907096

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 100922279) is (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CO[C@H]1O[C@H](CS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is IJQHOZOQCAODCV-SPFKKGSWSA-N. The full InChI is InChI=1S/C11H20O7S/c1-11(2)17-8-6(5-19(4,13)14)16-10(15-3)7(12)9(8)18-11/h6-10,12H,5H2,1-4H3/t6-,7-,8+,9-,10+/m1/s1.
What are the key properties of (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 296.34 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4-(methylsulfonylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 100922279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).