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

C27H30O3SSi — CID 15928056

IUPAC(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3SSi/c1-27(2,3)32(23-15-9-5-10-16-23,24-17-11-6-12-18-24)29-20-21-19-25(26(28)30-21)31-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3/t21-,25+/m0/s1
InChIKeyHJJSFJSRHLYNSS-SQJMNOBHSA-N
MW462.69 g/mol
LogP5.04
Rot. Bonds7

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

(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 15928056) has the molecular formula C27H30O3SSi and a molecular weight of 462.69 g/mol. Its IUPAC name is (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
PubChem CID15928056
Molecular FormulaC27H30O3SSi
Molecular Weight462.69 g/mol
Exact Mass462.17
IUPAC Name(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O3SSi/c1-27(2,3)32(23-15-9-5-10-16-23,24-17-11-6-12-18-24)29-20-21-19-25(26(28)30-21)31-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3/t21-,25+/m0/s1
InChIKeyHJJSFJSRHLYNSS-SQJMNOBHSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.69
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
CID 44580773
methyl 2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10482626
2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 44580726
(3S,4R,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580775
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-(4-fluorophenyl)sulfanylthiolan-2-yl]methyl acetate
CID 153333214
(3R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylselanyloxolan-2-one
CID 10791784
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
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10481389
5-[[Tert-butyl(diphenyl)silyl]oxymethyl]-3,3-bis(phenylsulfanyl)oxolan-2-one
CID 19937744
tert-butyl-diphenyl-[[(2S)-5-phenylsulfanyloxolan-2-yl]methoxy]silane
CID 139640160
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
CID 139795159

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one (CID 15928056) is (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one is CC(C)(C)[Si](OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is HJJSFJSRHLYNSS-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H30O3SSi/c1-27(2,3)32(23-15-9-5-10-16-23,24-17-11-6-12-18-24)29-20-21-19-25(26(28)30-21)31-22-13-7-4-8-14-22/h4-18,21,25H,19-20H2,1-3H3/t21-,25+/m0/s1.
What are the key properties of (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one?
(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 462.69 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 15928056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).