2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol

C21H26O7S — CID 75046634

IUPAC2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
SMILESCOC1OC(CO)C(S(=O)(=O)c2ccc(C)cc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C21H26O7S/c1-14-8-10-16(11-9-14)29(24,25)20-17(12-22)28-21(26-2)19(18(20)23)27-13-15-6-4-3-5-7-15/h3-11,17-23H,12-13H2,1-2H3
InChIKeyZSLDOADUNRTZIM-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.45
Rot. Bonds7

About 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol

2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol (PubChem CID 75046634) has the molecular formula C21H26O7S and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
PubChem CID75046634
Molecular FormulaC21H26O7S
Molecular Weight422.50 g/mol
Exact Mass422.14
IUPAC Name2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol
SMILESCOC1OC(CO)C(S(=O)(=O)c2ccc(C)cc2)C(O)C1OCc1ccccc1
InChIInChI=1S/C21H26O7S/c1-14-8-10-16(11-9-14)29(24,25)20-17(12-22)28-21(26-2)19(18(20)23)27-13-15-6-4-3-5-7-15/h3-11,17-23H,12-13H2,1-2H3
InChIKeyZSLDOADUNRTZIM-UHFFFAOYSA-N
XLogP1.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(p-tolylthio)phenyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 9928933
ethyl 8-hydroxy-3-methyl-1-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312785
ethyl 6-(hydroxymethyl)-3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312718
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5R,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101442
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5S,6R)-5-hydroxy-6-phenylmethoxyoxan-3-yl]sulfanyloxane-3,4,5-triol
CID 45101443
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
ethyl 7-hydroxy-3-methyl-1-oxo-8-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 44312742
[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]methanesulfonamide
CID 145993022
2-[2-Benzyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfanyl-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 455955
2-Phenyl-1,3-dioxan-5-yl 4-methylbenzenesulfonate
CID 3089973
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol (CID 75046634) is 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol is COC1OC(CO)C(S(=O)(=O)c2ccc(C)cc2)C(O)C1OCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol?
The InChIKey is ZSLDOADUNRTZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7S/c1-14-8-10-16(11-9-14)29(24,25)20-17(12-22)28-21(26-2)19(18(20)23)27-13-15-6-4-3-5-7-15/h3-11,17-23H,12-13H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol?
2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol has a molecular weight of 422.50 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methoxy-3-(4-methylphenyl)sulfonyl-5-phenylmethoxyoxan-4-ol is sourced from PubChem (CID 75046634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).