4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one

C28H48O3SSi — CID 54004830

IUPAC4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
SMILESCCCCCCCCCCC[C@H](CC1OC(=O)C1Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O3SSi/c1-7-8-9-10-11-12-13-14-16-19-23(31-33(5,6)28(2,3)4)22-25-26(27(29)30-25)32-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26H,7-14,16,19,22H2,1-6H3/t23-,25?,26?/m1/s1
InChIKeyKOCWZMCOHGTVOL-GMUMFXLYSA-N
MW492.84 g/mol
LogP8.77
Rot. Bonds16

About 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one

4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one (PubChem CID 54004830) has the molecular formula C28H48O3SSi and a molecular weight of 492.84 g/mol. Its IUPAC name is 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
PubChem CID54004830
Molecular FormulaC28H48O3SSi
Molecular Weight492.84 g/mol
Exact Mass492.31
IUPAC Name4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one
SMILESCCCCCCCCCCC[C@H](CC1OC(=O)C1Sc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H48O3SSi/c1-7-8-9-10-11-12-13-14-16-19-23(31-33(5,6)28(2,3)4)22-25-26(27(29)30-25)32-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26H,7-14,16,19,22H2,1-6H3/t23-,25?,26?/m1/s1
InChIKeyKOCWZMCOHGTVOL-GMUMFXLYSA-N
XLogP8.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-phenylsulfanylhept-6-enoic acid
CID 14443327
Ethyl 3-(1-phenylsulfanylcyclohexyl)-3-trimethylsilyloxypropanoate
CID 10619804
(3R,4R)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 53639841
3-benzylsulfanyl-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]oxetan-2-one
CID 54522862
(3S,4S)-4-[(2R)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 56998700
(3S,4S)-4-[(2S)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 88436382
(3S,4S)-4-(2-hydroxytridecyl)-3-phenylsulfanyloxetan-2-one
CID 88436383
(3R,4R)-4-[(2S)-2-hydroxytridecyl]-3-phenylsulfanyloxetan-2-one
CID 88436515
(3R,4R)-4-(2-hydroxytridecyl)-3-phenylsulfanyloxetan-2-one
CID 88436516
5-[Tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-phenylsulfanylhexadecanoic acid
CID 142632024
(5R)-5-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylsulfanylhexyl]oxolan-2-one
CID 10949598
methyl 2-[(2R,4S,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]acetate
CID 11080655

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one?
The IUPAC name of 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one (CID 54004830) is 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one.
What is the SMILES notation for 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one?
The canonical SMILES for 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one is CCCCCCCCCCC[C@H](CC1OC(=O)C1Sc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one?
The InChIKey is KOCWZMCOHGTVOL-GMUMFXLYSA-N. The full InChI is InChI=1S/C28H48O3SSi/c1-7-8-9-10-11-12-13-14-16-19-23(31-33(5,6)28(2,3)4)22-25-26(27(29)30-25)32-24-20-17-15-18-21-24/h15,17-18,20-21,23,25-26H,7-14,16,19,22H2,1-6H3/t23-,25?,26?/m1/s1.
What are the key properties of 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one?
4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one has a molecular weight of 492.84 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-phenylsulfanyloxetan-2-one is sourced from PubChem (CID 54004830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).