(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one

C28H32O5SSi — CID 10481389

IUPAC(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@](C)(S(=O)(=O)c2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5SSi/c1-27(2,3)35(24-16-10-6-11-17-24,25-18-12-7-13-19-25)32-21-22-20-28(4,26(29)33-22)34(30,31)23-14-8-5-9-15-23/h5-19,22H,20-21H2,1-4H3/t22-,28-/m0/s1
InChIKeyQZLVTQZUTCFTMG-DWACAAAGSA-N
MW508.71 g/mol
LogP4.11
Rot. Bonds7

About (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one

(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one (PubChem CID 10481389) has the molecular formula C28H32O5SSi and a molecular weight of 508.71 g/mol. Its IUPAC name is (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
PubChem CID10481389
Molecular FormulaC28H32O5SSi
Molecular Weight508.71 g/mol
Exact Mass508.17
IUPAC Name(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@](C)(S(=O)(=O)c2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32O5SSi/c1-27(2,3)35(24-16-10-6-11-17-24,25-18-12-7-13-19-25)32-21-22-20-28(4,26(29)33-22)34(30,31)23-14-8-5-9-15-23/h5-19,22H,20-21H2,1-4H3/t22-,28-/m0/s1
InChIKeyQZLVTQZUTCFTMG-DWACAAAGSA-N
XLogP4.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10482626
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
CID 15928054
(3R,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-one
CID 10028719
5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-one
CID 19937744
(5S)-3-phenylsulfanyl-3-prop-2-enyl-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 10788288
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one
CID 10983791
methyl (3S,4S)-5-(benzenesulfinyl)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoate
CID 11103203
Ethyl 1-(benzenesulfonyl)-2-[[tert-butyl(diphenyl)silyl]methyl]cyclopropane-1-carboxylate
CID 11785457
(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
CID 15928056
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583996

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one (CID 10481389) is (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one is CC(C)(C)[Si](OC[C@@H]1C[C@](C)(S(=O)(=O)c2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one?
The InChIKey is QZLVTQZUTCFTMG-DWACAAAGSA-N. The full InChI is InChI=1S/C28H32O5SSi/c1-27(2,3)35(24-16-10-6-11-17-24,25-18-12-7-13-19-25)32-21-22-20-28(4,26(29)33-22)34(30,31)23-14-8-5-9-15-23/h5-19,22H,20-21H2,1-4H3/t22-,28-/m0/s1.
What are the key properties of (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one?
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one has a molecular weight of 508.71 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one is sourced from PubChem (CID 10481389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).