[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C23H29NO9S2 — CID 98512350

IUPAC[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO9S2/c1-15-6-10-18(11-7-15)34(26,27)31-14-20-21(24(4)17(3)25)22(23(30-5)32-20)33-35(28,29)19-12-8-16(2)9-13-19/h6-13,20-23H,14H2,1-5H3/t20-,21-,22-,23+/m0/s1
InChIKeyHTPYQNQCFQIXMA-CWBXHPNXSA-N
MW527.62 g/mol
LogP2.00
Rot. Bonds9

About [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 98512350) has the molecular formula C23H29NO9S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID98512350
Molecular FormulaC23H29NO9S2
Molecular Weight527.62 g/mol
Exact Mass527.13
IUPAC Name[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO9S2/c1-15-6-10-18(11-7-15)34(26,27)31-14-20-21(24(4)17(3)25)22(23(30-5)32-20)33-35(28,29)19-12-8-16(2)9-13-19/h6-13,20-23H,14H2,1-5H3/t20-,21-,22-,23+/m0/s1
InChIKeyHTPYQNQCFQIXMA-CWBXHPNXSA-N
XLogP2.00
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(3R,4S,5R)-4,5-diacetyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 45050214
[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 99727703
[(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
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3R,4R)-4,5-diacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 18346191
[(2S,3R,4S,5R,6R)-2,5-dimethoxy-6-(methoxymethyl)-3-(4-methylphenyl)sulfonyloxyoxan-4-yl] 4-methylbenzenesulfonate
CID 54131403
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 98512350) is [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](N(C)C(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is HTPYQNQCFQIXMA-CWBXHPNXSA-N. The full InChI is InChI=1S/C23H29NO9S2/c1-15-6-10-18(11-7-15)34(26,27)31-14-20-21(24(4)17(3)25)22(23(30-5)32-20)33-35(28,29)19-12-8-16(2)9-13-19/h6-13,20-23H,14H2,1-5H3/t20-,21-,22-,23+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 527.62 g/mol, XLogP of 2.00, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-[acetyl(methyl)amino]-5-methoxy-4-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 98512350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).