[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate

C13H22O7S — CID 10336253

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate
SMILESC[S@@](=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7S/c1-12(2)15-6-7(17-12)8-9(20-21(5)14)10-11(16-8)19-13(3,4)18-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-,21+/m1/s1
InChIKeyUOAQMPDRBKTTFV-JDGVHMRMSA-N
MW322.38 g/mol
LogP0.69
Rot. Bonds3

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate (PubChem CID 10336253) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate
PubChem CID10336253
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate
SMILESC[S@@](=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C13H22O7S/c1-12(2)15-6-7(17-12)8-9(20-21(5)14)10-11(16-8)19-13(3,4)18-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-,21+/m1/s1
InChIKeyUOAQMPDRBKTTFV-JDGVHMRMSA-N
XLogP0.69
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate with MolForge

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Related Compounds

[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 455953
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 225084
1,2-O-Isopropylidene-3,5,6-tri-O-methylsulfonyl-alpha-D-glucofuranose
CID 206028
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-methyl-, alpha-D-
CID 206200
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-ethyl-, alpha-D-
CID 211120
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-pentyl-, alpha-D-
CID 3051366
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-propyl-, alpha-D-
CID 3055064
Glucofuranose, 3-O-butyl-1:2,5:6-di-O-isopropylidene-, alpha-D-
CID 3055065
1,2:5,6-Di-O-isopropylidene-3-O-(methylsulfonyl)-alpha-D-glucofuranose
CID 79536
(3aR,5R,6S,6aS)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 9943164
[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] trifluoromethanesulfonate
CID 10894471
(3AR,5R,6R,6AR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-YL]-2,2-dimethyl-tetrahydro-2H-furo[2,3-D][1,3]dioxol-6-YL trifluoromethanesulfonate
CID 13870650

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate (CID 10336253) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate is C[S@@](=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate?
The InChIKey is UOAQMPDRBKTTFV-JDGVHMRMSA-N. The full InChI is InChI=1S/C13H22O7S/c1-12(2)15-6-7(17-12)8-9(20-21(5)14)10-11(16-8)19-13(3,4)18-10/h7-11H,6H2,1-5H3/t7-,8-,9+,10-,11-,21+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate has a molecular weight of 322.38 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (S)-methanesulfinate is sourced from PubChem (CID 10336253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).