(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one

C33H34O3SSi — CID 11082090

IUPAC(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O3SSi/c1-33(2,3)38(27-20-12-6-13-21-27,28-22-14-7-15-23-28)35-24-29-30(25-16-8-4-9-17-25)31(32(34)36-29)37-26-18-10-5-11-19-26/h4-23,29-31H,24H2,1-3H3/t29-,30-,31+/m1/s1
InChIKeyMYTPXLBCBDIDOJ-OLUZHXLYSA-N
MW538.79 g/mol
LogP6.43
Rot. Bonds8

About (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one

(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11082090) has the molecular formula C33H34O3SSi and a molecular weight of 538.79 g/mol. Its IUPAC name is (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one
PubChem CID11082090
Molecular FormulaC33H34O3SSi
Molecular Weight538.79 g/mol
Exact Mass538.20
IUPAC Name(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one
SMILESCC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O3SSi/c1-33(2,3)38(27-20-12-6-13-21-27,28-22-14-7-15-23-28)35-24-29-30(25-16-8-4-9-17-25)31(32(34)36-29)37-26-18-10-5-11-19-26/h4-23,29-31H,24H2,1-3H3/t29-,30-,31+/m1/s1
InChIKeyMYTPXLBCBDIDOJ-OLUZHXLYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 56.43
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-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580071
methyl 2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 44580688
(2r,3r,4r)-2-Methyl-2-phenylthio-3-methoxycarbonyl-methyl-4-(2'-t-butyl-diphenylsilyloxy)ethyl-gamma-butyrolactone
CID 129859350
Methyl 2-[tert-butyl(diphenyl)silyl]oxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 22168188
(3R*,4S*,5R*)-5-[3-(t-butyldiphenylsilyloxy)propyl]-2-oxo-4-phenyl-3-phenylsulfinyltetrahydrofuran
CID 56623966
(3R*,4S*,5R*)-5-[3-(t-butyldiphenylsilyloxy)propyl]-2-oxo-4-phenyl-3-phenylthiotetrahydrofuran
CID 57176698
3-(Benzenesulfinyl)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyloxolan-2-one
CID 70376807
5-[3-[Tert-butyl(diphenyl)silyl]oxypropyl]-4-phenyl-3-phenylsulfanyloxolan-2-one
CID 70376808
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one
CID 10983791
methyl 3-(benzenesulfonyl)-4-[(4R,5S)-5-[(S)-[tert-butyl(diphenyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11136198
(4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyloxolan-2-one
CID 11553759
(5S)-3-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-7-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]heptyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 57407399

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one (CID 11082090) is (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one is CC(C)(C)[Si](OC[C@H]1OC(=O)[C@@H](Sc2ccccc2)[C@@H]1c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is MYTPXLBCBDIDOJ-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H34O3SSi/c1-33(2,3)38(27-20-12-6-13-21-27,28-22-14-7-15-23-28)35-24-29-30(25-16-8-4-9-17-25)31(32(34)36-29)37-26-18-10-5-11-19-26/h4-23,29-31H,24H2,1-3H3/t29-,30-,31+/m1/s1.
What are the key properties of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one?
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 538.79 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11082090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).