[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate

C21H26O10S2 — CID 139917500

IUPAC[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILES[2H]C1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@]1(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-14-3-7-16(8-4-14)32(25,26)30-11-18-19(22)20(23)21(24,12-29-18)13-31-33(27,28)17-9-5-15(2)6-10-17/h3-10,18-20,22-24H,11-13H2,1-2H3/t18-,19-,20+,21-/m1/s1/i12D/t12?,18-,19-,20+,21-
InChIKeyLFNUXMVTJVEZBI-OAQVHCHHSA-N
MW503.57 g/mol
LogP0.27
Rot. Bonds8

About [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139917500) has the molecular formula C21H26O10S2 and a molecular weight of 503.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID139917500
Molecular FormulaC21H26O10S2
Molecular Weight503.57 g/mol
Exact Mass503.10
IUPAC Name[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILES[2H]C1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@]1(O)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H26O10S2/c1-14-3-7-16(8-4-14)32(25,26)30-11-18-19(22)20(23)21(24,12-29-18)13-31-33(27,28)17-9-5-15(2)6-10-17/h3-10,18-20,22-24H,11-13H2,1-2H3/t18-,19-,20+,21-/m1/s1/i12D/t12?,18-,19-,20+,21-
InChIKeyLFNUXMVTJVEZBI-OAQVHCHHSA-N
XLogP0.27
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(3R,4S,5R)-1,4,5-trihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 4-methylbenzenesulfonate
CID 175678256
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(3aS,5S,6R,6aR)-6-hydroxy-2,2-dimethyl-3a-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 95858582
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(3aS,4R,8S,8aS)-4-[(4-methylphenyl)sulfonyloxymethyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-8-yl]methyl 4-methylbenzenesulfonate
CID 100876370
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41S,42S,43S,44S,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl 4-methylbenzenesulfonate
CID 15970730
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 139917500) is [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate is [2H]C1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@]1(O)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is LFNUXMVTJVEZBI-OAQVHCHHSA-N. The full InChI is InChI=1S/C21H26O10S2/c1-14-3-7-16(8-4-14)32(25,26)30-11-18-19(22)20(23)21(24,12-29-18)13-31-33(27,28)17-9-5-15(2)6-10-17/h3-10,18-20,22-24H,11-13H2,1-2H3/t18-,19-,20+,21-/m1/s1/i12D/t12?,18-,19-,20+,21-.
What are the key properties of [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 503.57 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-6-deuterio-3,4,5-trihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139917500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).