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

C29H32O3SSi — CID 10983791

IUPAC(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one
SMILESC=C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H32O3SSi/c1-5-25-26(32-28(30)27(25)33-22-15-9-6-10-16-22)21-31-34(29(2,3)4,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,25-27H,1,21H2,2-4H3/t25-,26-,27+/m1/s1
InChIKeyYWVDWQZZLSDTCF-PFBJBMPXSA-N
MW488.73 g/mol
LogP5.45
Rot. Bonds8

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

(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one (PubChem CID 10983791) has the molecular formula C29H32O3SSi and a molecular weight of 488.73 g/mol. Its IUPAC name is (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one
PubChem CID10983791
Molecular FormulaC29H32O3SSi
Molecular Weight488.73 g/mol
Exact Mass488.18
IUPAC Name(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one
SMILESC=C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H32O3SSi/c1-5-25-26(32-28(30)27(25)33-22-15-9-6-10-16-22)21-31-34(29(2,3)4,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,25-27H,1,21H2,2-4H3/t25-,26-,27+/m1/s1
InChIKeyYWVDWQZZLSDTCF-PFBJBMPXSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(2-hydroxyethyl)-3-phenylsulfanyloxolan-2-one
CID 25032961
(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
(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
2-[(2R,3R,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 44580726
2-[(2R,3R,4S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 44580727
(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
methyl 2-[(2R,3R,4R)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10347848
(3S,5S)-3-(benzenesulfonyl)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 10481389

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one (CID 10983791) is (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one is C=C[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is YWVDWQZZLSDTCF-PFBJBMPXSA-N. The full InChI is InChI=1S/C29H32O3SSi/c1-5-25-26(32-28(30)27(25)33-22-15-9-6-10-16-22)21-31-34(29(2,3)4,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h5-20,25-27H,1,21H2,2-4H3/t25-,26-,27+/m1/s1.
What are the key properties of (3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one?
(3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 488.73 g/mol, XLogP of 5.45, 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-ethenyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10983791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).