(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C17H24O8S — CID 91233160

IUPAC(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCc1ccc(S(=O)(=O)C(O)C23OC[C@@H](O)[C@@H](O)C2OC(C)(C)O3)c(C)c1
InChIInChI=1S/C17H24O8S/c1-9-5-6-12(10(2)7-9)26(21,22)15(20)17-14(24-16(3,4)25-17)13(19)11(18)8-23-17/h5-7,11,13-15,18-20H,8H2,1-4H3/t11-,13-,14?,15?,17?/m1/s1
InChIKeyJBAHHFJMTJJQKE-CJHWHTAYSA-N
MW388.44 g/mol
LogP-0.00
Rot. Bonds3

About (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol

(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 91233160) has the molecular formula C17H24O8S and a molecular weight of 388.44 g/mol. Its IUPAC name is (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID91233160
Molecular FormulaC17H24O8S
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESCc1ccc(S(=O)(=O)C(O)C23OC[C@@H](O)[C@@H](O)C2OC(C)(C)O3)c(C)c1
InChIInChI=1S/C17H24O8S/c1-9-5-6-12(10(2)7-9)26(21,22)15(20)17-14(24-16(3,4)25-17)13(19)11(18)8-23-17/h5-7,11,13-15,18-20H,8H2,1-4H3/t11-,13-,14?,15?,17?/m1/s1
InChIKeyJBAHHFJMTJJQKE-CJHWHTAYSA-N
XLogP-0.00
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol with MolForge

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Related Compounds

(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
alpha-D-Galactopyranoside, methyl 3,4-O-(1-methylethylidene)-, 6-(4-methylbenzenesulfonate)
CID 12897395
4-Methylphenyl 2,3-o-isopropylidene-1-thio-alpha-l-rhamnpyranoside
CID 25108429
Tosyl lactose
CID 129720640
Methyl 3,5-bis(p-toluenesulfonyl)-beta-d-ribofuranoside
CID 129841477
[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-trihydroxybutyl] 4-methylbenzenesulfonate
CID 134844998
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
[(4aS,6S,7R,7aS)-7-hydroxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl 4-methylbenzenesulfonate
CID 134883084
(3aR,4S,6S,7S,7aR)-4-(2,6-dimethylphenyl)sulfanyl-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 139250266
(3R,6S)-4-[2-(benzenesulfonyl)ethyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 166447507

Frequently Asked Questions

What is the IUPAC name of (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 91233160) is (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol is Cc1ccc(S(=O)(=O)C(O)C23OC[C@@H](O)[C@@H](O)C2OC(C)(C)O3)c(C)c1.
What is the InChIKey of (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is JBAHHFJMTJJQKE-CJHWHTAYSA-N. The full InChI is InChI=1S/C17H24O8S/c1-9-5-6-12(10(2)7-9)26(21,22)15(20)17-14(24-16(3,4)25-17)13(19)11(18)8-23-17/h5-7,11,13-15,18-20H,8H2,1-4H3/t11-,13-,14?,15?,17?/m1/s1.
What are the key properties of (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
(6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 388.44 g/mol, XLogP of -0.00, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,7aS)-3a-[(2,4-dimethylphenyl)sulfonyl-hydroxymethyl]-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 91233160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).