[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate

C23H30O10S2 — CID 54131403

IUPAC[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
SMILESCOC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC
InChIInChI=1S/C23H30O10S2/c1-15-6-10-17(11-7-15)34(24,25)32-21-20(29-4)19(14-28-3)31-23(30-5)22(21)33-35(26,27)18-12-8-16(2)9-13-18/h6-13,19-23H,14H2,1-5H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNUQBNLOGTOZXIL-ZQGJOIPISA-N
MW530.62 g/mol
LogP2.18
Rot. Bonds10

About [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate

[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 54131403) has the molecular formula C23H30O10S2 and a molecular weight of 530.62 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
PubChem CID54131403
Molecular FormulaC23H30O10S2
Molecular Weight530.62 g/mol
Exact Mass530.13
IUPAC Name[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
SMILESCOC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC
InChIInChI=1S/C23H30O10S2/c1-15-6-10-17(11-7-15)34(24,25)32-21-20(29-4)19(14-28-3)31-23(30-5)22(21)33-35(26,27)18-12-8-16(2)9-13-18/h6-13,19-23H,14H2,1-5H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNUQBNLOGTOZXIL-ZQGJOIPISA-N
XLogP2.18
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
[(3aS,4S,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
CID 98524521
[(2S,3R,4R,5R)-4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614354
[4-fluoro-2-methoxy-5-(phenylmethoxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 15614353
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 98512350
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2R,3R,4S,5S,6S)-6-hydroxy-3,4,5-trimethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126193
[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 99727703
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-methyl-7-(4-methylphenyl)sulfonyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] 4-methylbenzenesulfonate
CID 131883617

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate (CID 54131403) is [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate is COC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is NUQBNLOGTOZXIL-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H30O10S2/c1-15-6-10-17(11-7-15)34(24,25)32-21-20(29-4)19(14-28-3)31-23(30-5)22(21)33-35(26,27)18-12-8-16(2)9-13-18/h6-13,19-23H,14H2,1-5H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate?
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 530.62 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54131403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).