[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C25H34O7S — CID 59585092

IUPAC[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OCCCO)[C@H](OCc3ccccc3)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C25H34O7S/c1-18-10-12-22(13-11-18)33(27,28)31-17-23-19(2)20(3)24(25(32-23)29-15-7-14-26)30-16-21-8-5-4-6-9-21/h4-6,8-13,19-20,23-26H,7,14-17H2,1-3H3/t19-,20-,23+,24+,25-/m0/s1
InChIKeyWSAWUDSYFFMERZ-FZSWRXECSA-N
MW478.61 g/mol
LogP3.68
Rot. Bonds11

About [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 59585092) has the molecular formula C25H34O7S and a molecular weight of 478.61 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID59585092
Molecular FormulaC25H34O7S
Molecular Weight478.61 g/mol
Exact Mass478.20
IUPAC Name[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OCCCO)[C@H](OCc3ccccc3)[C@@H](C)[C@@H]2C)cc1
InChIInChI=1S/C25H34O7S/c1-18-10-12-22(13-11-18)33(27,28)31-17-23-19(2)20(3)24(25(32-23)29-15-7-14-26)30-16-21-8-5-4-6-9-21/h4-6,8-13,19-20,23-26H,7,14-17H2,1-3H3/t19-,20-,23+,24+,25-/m0/s1
InChIKeyWSAWUDSYFFMERZ-FZSWRXECSA-N
XLogP3.68
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 59585092) is [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OCCCO)[C@H](OCc3ccccc3)[C@@H](C)[C@@H]2C)cc1.
What is the InChIKey of [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is WSAWUDSYFFMERZ-FZSWRXECSA-N. The full InChI is InChI=1S/C25H34O7S/c1-18-10-12-22(13-11-18)33(27,28)31-17-23-19(2)20(3)24(25(32-23)29-15-7-14-26)30-16-21-8-5-4-6-9-21/h4-6,8-13,19-20,23-26H,7,14-17H2,1-3H3/t19-,20-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 478.61 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-6-(3-hydroxypropoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 59585092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).