[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate

C17H26O11S2 — CID 11282814

IUPAC[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(CO[C@@H]2[C@H](O)[C@H](OC)OC2(COS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C17H26O11S2/c1-23-13-7-5-12(6-8-13)9-25-15-14(18)16(24-2)28-17(15,10-26-29(3,19)20)11-27-30(4,21)22/h5-8,14-16,18H,9-11H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyXXTGMWLOVIXQQT-ARFHVFGLSA-N
MW470.52 g/mol
LogP-0.36
Rot. Bonds11

About [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate

[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate (PubChem CID 11282814) has the molecular formula C17H26O11S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate
PubChem CID11282814
Molecular FormulaC17H26O11S2
Molecular Weight470.52 g/mol
Exact Mass470.09
IUPAC Name[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate
SMILESCOc1ccc(CO[C@@H]2[C@H](O)[C@H](OC)OC2(COS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C17H26O11S2/c1-23-13-7-5-12(6-8-13)9-25-15-14(18)16(24-2)28-17(15,10-26-29(3,19)20)11-27-30(4,21)22/h5-8,14-16,18H,9-11H2,1-4H3/t14-,15+,16+/m0/s1
InChIKeyXXTGMWLOVIXQQT-ARFHVFGLSA-N
XLogP-0.36
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate (CID 11282814) is [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate is COc1ccc(CO[C@@H]2[C@H](O)[C@H](OC)OC2(COS(C)(=O)=O)COS(C)(=O)=O)cc1.
What is the InChIKey of [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate?
The InChIKey is XXTGMWLOVIXQQT-ARFHVFGLSA-N. The full InChI is InChI=1S/C17H26O11S2/c1-23-13-7-5-12(6-8-13)9-25-15-14(18)16(24-2)28-17(15,10-26-29(3,19)20)11-27-30(4,21)22/h5-8,14-16,18H,9-11H2,1-4H3/t14-,15+,16+/m0/s1.
What are the key properties of [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate?
[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate has a molecular weight of 470.52 g/mol, XLogP of -0.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11282814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).