(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane

C14H18O5S — CID 23727334

IUPAC(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
SMILESCO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(15,16)14-8-11(14)19-13(18-3)12(14)17-2/h4-7,11-13H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyJISSMVOUBPLAGV-XJFOESAGSA-N
MW298.36 g/mol
LogP1.30
Rot. Bonds4

About (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane

(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane (PubChem CID 23727334) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
PubChem CID23727334
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane
SMILESCO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1OC
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(15,16)14-8-11(14)19-13(18-3)12(14)17-2/h4-7,11-13H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1
InChIKeyJISSMVOUBPLAGV-XJFOESAGSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
Toluene-4-sulfonic acid 8-methyl-tetrahydro-1,3,5,7-tetraoxa-benzocyclohepten-9-yl ester
CID 345984
[(3aR,4R,6aS)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzenesulfonate
CID 127044837
beta-D-Galactopyranose, 1,6:3,4-dianhydro-, 2-(4-methylbenzenesulfonate)
CID 11833430
2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl 4-methylbenzenesulfonate
CID 236623
1,6:3,4-Dianhydro-2-O-p-toluenesulfonyl-b-D-galactopyranose
CID 3495417
[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 23235486
Methyl 2,3-o-(1-methylethylidene)-4-o-[(4-methylphenyl)sulfonyl]pentopyranoside
CID 253937
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethyl 4-methylbenzenesulfonate
CID 12486297
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
(2R)-2-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
CID 12778177

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane (CID 23727334) is (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane is CO[C@@H]1O[C@@H]2C[C@]2(S(=O)(=O)c2ccc(C)cc2)[C@H]1OC.
What is the InChIKey of (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane?
The InChIKey is JISSMVOUBPLAGV-XJFOESAGSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(15,16)14-8-11(14)19-13(18-3)12(14)17-2/h4-7,11-13H,8H2,1-3H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane?
(1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane has a molecular weight of 298.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-3,4-dimethoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 23727334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).