1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate

C29H32O6S — CID 146018099

IUPAC1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@]1(C)C(=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1C
InChIInChI=1S/C29H32O6S/c1-21-26(34-27(30)28(21,3)22(2)35-36(4,31)32)20-33-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,20H2,1-4H3/t21-,22?,26-,28-/m1/s1
InChIKeyDIPROCQCXDNPEM-HXVGDEJJSA-N
MW508.64 g/mol
LogP4.93
Rot. Bonds9

About 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate

1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate (PubChem CID 146018099) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate
PubChem CID146018099
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Name1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)[C@]1(C)C(=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1C
InChIInChI=1S/C29H32O6S/c1-21-26(34-27(30)28(21,3)22(2)35-36(4,31)32)20-33-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,20H2,1-4H3/t21-,22?,26-,28-/m1/s1
InChIKeyDIPROCQCXDNPEM-HXVGDEJJSA-N
XLogP4.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate?
The IUPAC name of 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate (CID 146018099) is 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate is CC(OS(C)(=O)=O)[C@]1(C)C(=O)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1C.
What is the InChIKey of 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate?
The InChIKey is DIPROCQCXDNPEM-HXVGDEJJSA-N. The full InChI is InChI=1S/C29H32O6S/c1-21-26(34-27(30)28(21,3)22(2)35-36(4,31)32)20-33-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26H,20H2,1-4H3/t21-,22?,26-,28-/m1/s1.
What are the key properties of 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate?
1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate has a molecular weight of 508.64 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5S)-3,4-dimethyl-2-oxo-5-(trityloxymethyl)oxolan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 146018099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).