2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate

C31H46O9S2Si — CID 134878246

IUPAC2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](CCOS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H46O9S2Si/c1-31(2,3)43(24-14-8-6-9-15-24,25-16-10-7-11-17-25)38-23-27-26(19-21-37-41(4,32)33)29(40-42(5,34)35)22-28(27)39-30-18-12-13-20-36-30/h6-11,14-17,26-30H,12-13,18-23H2,1-5H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyZRYCCJQKDXWYFF-BBSOXUCDSA-N
MW654.92 g/mol
LogP3.82
Rot. Bonds13

About 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate

2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate (PubChem CID 134878246) has the molecular formula C31H46O9S2Si and a molecular weight of 654.92 g/mol. Its IUPAC name is 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate
PubChem CID134878246
Molecular FormulaC31H46O9S2Si
Molecular Weight654.92 g/mol
Exact Mass654.24
IUPAC Name2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](CCOS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H46O9S2Si/c1-31(2,3)43(24-14-8-6-9-15-24,25-16-10-7-11-17-25)38-23-27-26(19-21-37-41(4,32)33)29(40-42(5,34)35)22-28(27)39-30-18-12-13-20-36-30/h6-11,14-17,26-30H,12-13,18-23H2,1-5H3/t26-,27-,28-,29-,30?/m1/s1
InChIKeyZRYCCJQKDXWYFF-BBSOXUCDSA-N
XLogP3.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.92
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate?
The IUPAC name of 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate (CID 134878246) is 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate is CC(C)(C)[Si](OC[C@@H]1[C@@H](CCOS(C)(=O)=O)[C@H](OS(C)(=O)=O)C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate?
The InChIKey is ZRYCCJQKDXWYFF-BBSOXUCDSA-N. The full InChI is InChI=1S/C31H46O9S2Si/c1-31(2,3)43(24-14-8-6-9-15-24,25-16-10-7-11-17-25)38-23-27-26(19-21-37-41(4,32)33)29(40-42(5,34)35)22-28(27)39-30-18-12-13-20-36-30/h6-11,14-17,26-30H,12-13,18-23H2,1-5H3/t26-,27-,28-,29-,30?/m1/s1.
What are the key properties of 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate?
2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate has a molecular weight of 654.92 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methylsulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]ethyl methanesulfonate is sourced from PubChem (CID 134878246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).