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

C29H34O8S — CID 134865333

IUPAC[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate
SMILESCO[C@H]1OC(COS(C)(=O)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H34O8S/c1-32-29-28(35-20-24-16-10-5-11-17-24)27(34-19-23-14-8-4-9-15-23)26(25(37-29)21-36-38(2,30)31)33-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25?,26-,27?,28?,29+/m1/s1
InChIKeyYNEHHLPWLJUARD-RMDMWAKJSA-N
MW542.65 g/mol
LogP4.09
Rot. Bonds13

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

[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate (PubChem CID 134865333) has the molecular formula C29H34O8S and a molecular weight of 542.65 g/mol. Its IUPAC name is [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate
PubChem CID134865333
Molecular FormulaC29H34O8S
Molecular Weight542.65 g/mol
Exact Mass542.20
IUPAC Name[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate
SMILESCO[C@H]1OC(COS(C)(=O)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C29H34O8S/c1-32-29-28(35-20-24-16-10-5-11-17-24)27(34-19-23-14-8-4-9-15-23)26(25(37-29)21-36-38(2,30)31)33-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25?,26-,27?,28?,29+/m1/s1
InChIKeyYNEHHLPWLJUARD-RMDMWAKJSA-N
XLogP4.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate (CID 134865333) is [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate is CO[C@H]1OC(COS(C)(=O)=O)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate?
The InChIKey is YNEHHLPWLJUARD-RMDMWAKJSA-N. The full InChI is InChI=1S/C29H34O8S/c1-32-29-28(35-20-24-16-10-5-11-17-24)27(34-19-23-14-8-4-9-15-23)26(25(37-29)21-36-38(2,30)31)33-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25?,26-,27?,28?,29+/m1/s1.
What are the key properties of [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate?
[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate has a molecular weight of 542.65 g/mol, XLogP of 4.09, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 134865333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).