(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C15H20O5S — CID 23263116

IUPAC(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H]3OC[C@H](O3)[C@@H](C)[C@@H]2O)cc1
InChIInChI=1S/C15H20O5S/c1-9-3-5-11(6-4-9)21(17,18)8-12-14(16)10(2)13-7-19-15(12)20-13/h3-6,10,12-16H,7-8H2,1-2H3/t10-,12-,13+,14+,15+/m1/s1
InChIKeyZIMVCCMEAQZZHM-IKSZGEOFSA-N
MW312.39 g/mol
LogP1.14
Rot. Bonds3

About (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 23263116) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID23263116
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCc1ccc(S(=O)(=O)C[C@H]2[C@H]3OC[C@H](O3)[C@@H](C)[C@@H]2O)cc1
InChIInChI=1S/C15H20O5S/c1-9-3-5-11(6-4-9)21(17,18)8-12-14(16)10(2)13-7-19-15(12)20-13/h3-6,10,12-16H,7-8H2,1-2H3/t10-,12-,13+,14+,15+/m1/s1
InChIKeyZIMVCCMEAQZZHM-IKSZGEOFSA-N
XLogP1.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 155562617
(2,3-Dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) 4-methylbenzenesulfonate
CID 313004
1,6-anhydro-4-deoxy-2-O-tosyl-4-fluoro-beta-d-glucopyranose
CID 129864348
Methyl 6-o-tosyl-alpha-d-glucopyranoside
CID 11142582
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 14283611
[(2R,3S)-3-hydroxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14954346
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 21770301
[(3S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 118450151
(5-Hydroxy-2-methoxy-6-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 359616
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 4-methylbenzenesulfonate
CID 298259

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 23263116) is (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is Cc1ccc(S(=O)(=O)C[C@H]2[C@H]3OC[C@H](O3)[C@@H](C)[C@@H]2O)cc1.
What is the InChIKey of (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZIMVCCMEAQZZHM-IKSZGEOFSA-N. The full InChI is InChI=1S/C15H20O5S/c1-9-3-5-11(6-4-9)21(17,18)8-12-14(16)10(2)13-7-19-15(12)20-13/h3-6,10,12-16H,7-8H2,1-2H3/t10-,12-,13+,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 312.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5S)-2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 23263116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).