[(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)-ethanesulfinate

C14H24O7S — CID 10382382

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)-ethanesulfinate
SMILESCC[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/C14H24O7S/c1-6-22(15)21-10-9(8-7-16-13(2,3)18-8)17-12-11(10)19-14(4,5)20-12/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,22+/m1/s1
InChIKeyGQJMLAYWPBXEBA-JYLHZEBRSA-N
MW336.41 g/mol
LogP1.08
Rot. Bonds4

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)-ethanesulfinate

[(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)-ethanesulfinate (PubChem CID 10382382) has the molecular formula C14H24O7S and a molecular weight of 336.41 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)-ethanesulfinate.

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)-ethanesulfinate
PubChem CID10382382
Molecular FormulaC14H24O7S
Molecular Weight336.41 g/mol
Exact Mass336.12
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)-ethanesulfinate
SMILESCC[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/C14H24O7S/c1-6-22(15)21-10-9(8-7-16-13(2,3)18-8)17-12-11(10)19-14(4,5)20-12/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,22+/m1/s1
InChIKeyGQJMLAYWPBXEBA-JYLHZEBRSA-N
XLogP1.08
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.08
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)-ethanesulfinate 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] methanesulfonate
CID 225084
1,2-O-Isopropylidene-3,5,6-tri-O-methylsulfonyl-alpha-D-glucofuranose
CID 206028
1,2:5,6-Di-O-isopropylidene-3-O-(methylsulfonyl)-alpha-D-glucofuranose
CID 79536
[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] propane-1-sulfinate
CID 382424
1,5,6-tri-o-methylsulfonyl-alpha-D-glucofuranose
CID 234039
O-[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] methylsulfanylmethanethioate
CID 349858
O-((3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl) S-methyl carbonodithioate
CID 11089426
CID 12688239
CID 12688239
(4R)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
CID 13888082
[(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
[(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] (R)-ethanesulfinate
CID 10337089
[(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] (R)-methanesulfinate
CID 10403853

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)-ethanesulfinate?
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)-ethanesulfinate (CID 10382382) 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)-ethanesulfinate.
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)-ethanesulfinate?
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)-ethanesulfinate is CC[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)-ethanesulfinate?
The InChIKey is GQJMLAYWPBXEBA-JYLHZEBRSA-N. The full InChI is InChI=1S/C14H24O7S/c1-6-22(15)21-10-9(8-7-16-13(2,3)18-8)17-12-11(10)19-14(4,5)20-12/h8-12H,6-7H2,1-5H3/t8-,9-,10+,11-,12-,22+/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)-ethanesulfinate?
[(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)-ethanesulfinate has a molecular weight of 336.41 g/mol, XLogP of 1.08, 4 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)-ethanesulfinate is sourced from PubChem (CID 10382382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).