[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

C24H28O8S — CID 134904824

IUPAC[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESC=CCC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H28O8S/c1-4-5-11-19-21(31-23(26)17-9-7-6-8-10-17)20(25)22(24(29-3)30-19)32-33(27,28)18-14-12-16(2)13-15-18/h4,6-10,12-15,19-22,24-25H,1,5,11H2,2-3H3/t19-,20+,21-,22-,24+/m1/s1
InChIKeyNOEZMLNDSGCURG-NBTNLBJRSA-N
MW476.55 g/mol
LogP2.99
Rot. Bonds9

About [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (PubChem CID 134904824) has the molecular formula C24H28O8S and a molecular weight of 476.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
PubChem CID134904824
Molecular FormulaC24H28O8S
Molecular Weight476.55 g/mol
Exact Mass476.15
IUPAC Name[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
SMILESC=CCC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H28O8S/c1-4-5-11-19-21(31-23(26)17-9-7-6-8-10-17)20(25)22(24(29-3)30-19)32-33(27,28)18-14-12-16(2)13-15-18/h4,6-10,12-15,19-22,24-25H,1,5,11H2,2-3H3/t19-,20+,21-,22-,24+/m1/s1
InChIKeyNOEZMLNDSGCURG-NBTNLBJRSA-N
XLogP2.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate (CID 134904824) is [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is C=CCC[C@H]1O[C@H](OC)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
The InChIKey is NOEZMLNDSGCURG-NBTNLBJRSA-N. The full InChI is InChI=1S/C24H28O8S/c1-4-5-11-19-21(31-23(26)17-9-7-6-8-10-17)20(25)22(24(29-3)30-19)32-33(27,28)18-14-12-16(2)13-15-18/h4,6-10,12-15,19-22,24-25H,1,5,11H2,2-3H3/t19-,20+,21-,22-,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate has a molecular weight of 476.55 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-2-but-3-enyl-4-hydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 134904824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).