[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C35H38O8S — CID 11966555

IUPAC[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O8S/c1-26-18-20-30(21-19-26)44(36,37)42-25-31-32(39-22-27-12-6-3-7-13-27)33(40-23-28-14-8-4-9-15-28)34(35(38-2)43-31)41-24-29-16-10-5-11-17-29/h3-21,31-35H,22-25H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyDPWAXHFUEINODS-KJQSSVQNSA-N
MW618.75 g/mol
LogP5.83
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11966555) has the molecular formula C35H38O8S and a molecular weight of 618.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID11966555
Molecular FormulaC35H38O8S
Molecular Weight618.75 g/mol
Exact Mass618.23
IUPAC Name[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H38O8S/c1-26-18-20-30(21-19-26)44(36,37)42-25-31-32(39-22-27-12-6-3-7-13-27)33(40-23-28-14-8-4-9-15-28)34(35(38-2)43-31)41-24-29-16-10-5-11-17-29/h3-21,31-35H,22-25H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyDPWAXHFUEINODS-KJQSSVQNSA-N
XLogP5.83
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

6-Methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-amine;4-methylbenzenesulfonic acid
CID 248537
(3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019846
Methyl 4,6-O-benzylidene-2,3-bis-O-((4-methylphenyl)sulfonyl)hexopyranoside
CID 360949
Methyl 2,3,4,6-tetrakis-O-(phenylmethyl)-alpha-D-glucopyranoside
CID 10840491
4-Methoxy-3-(4-methylphenyl)sulfonyloxy-9-phenyl-5,8,10-trioxabicyclo[4.4.0]decan-2-ol
CID 273724
Methyl 2,3,4,6-tetra-o-benzyl-D-glucopyranoside
CID 11203703
benzyl 2,3,4,6-tetra-O-benzyl-D-glucopyranoside
CID 14283738
(2R,3R,4S,5R)-2-(methoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 156013490
(2R,3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156016694
(2S,3R,4S,5R,6R)-2-but-2-ynoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 156019111
(2R,3R,4S,5R)-2-(but-2-ynoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 156020247
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 11966555) is [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is DPWAXHFUEINODS-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H38O8S/c1-26-18-20-30(21-19-26)44(36,37)42-25-31-32(39-22-27-12-6-3-7-13-27)33(40-23-28-14-8-4-9-15-28)34(35(38-2)43-31)41-24-29-16-10-5-11-17-29/h3-21,31-35H,22-25H2,1-2H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 618.75 g/mol, XLogP of 5.83, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11966555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).