(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol

C27H46O5S2Si — CID 11168727

IUPAC(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
SMILESCSC(CCCOCc1ccccc1)(C(O)/C=C\[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C)S(C)=O
InChIInChI=1S/C27H46O5S2Si/c1-26(2,3)35(6,7)32-24-15-11-20-31-23(24)16-17-25(28)27(33-4,34(5)29)18-12-19-30-21-22-13-9-8-10-14-22/h8-10,13-14,16-17,23-25,28H,11-12,15,18-21H2,1-7H3/b17-16-/t23-,24+,25?,27?,34?/m1/s1
InChIKeyXVWLLRQYESBKQV-OTBZGVPLSA-N
MW542.88 g/mol
LogP5.91
Rot. Bonds13

About (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol

(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol (PubChem CID 11168727) has the molecular formula C27H46O5S2Si and a molecular weight of 542.88 g/mol. Its IUPAC name is (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol.

Molecular Properties

Compound Name(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
PubChem CID11168727
Molecular FormulaC27H46O5S2Si
Molecular Weight542.88 g/mol
Exact Mass542.26
IUPAC Name(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol
SMILESCSC(CCCOCc1ccccc1)(C(O)/C=C\[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C)S(C)=O
InChIInChI=1S/C27H46O5S2Si/c1-26(2,3)35(6,7)32-24-15-11-20-31-23(24)16-17-25(28)27(33-4,34(5)29)18-12-19-30-21-22-13-9-8-10-14-22/h8-10,13-14,16-17,23-25,28H,11-12,15,18-21H2,1-7H3/b17-16-/t23-,24+,25?,27?,34?/m1/s1
InChIKeyXVWLLRQYESBKQV-OTBZGVPLSA-N
XLogP5.91
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol with MolForge

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Related Compounds

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
(1R,2R,3S,4R)-6,6-bis(methylsulfanyl)-2,3-bis(phenylmethoxy)-4-trimethylsilyloxycycloheptan-1-ol
CID 11145605
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
CID 11491353
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
CID 11503094
(8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-1,5-dithiaspiro[5.5]undecan-8-ol
CID 11655106
(1S)-2-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-1,3-dithian-2-yl]-1-phenylethanol
CID 25135555
(2R,4R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(2-phenylmethoxyethyl)oxan-4-ol
CID 50915846
(8R,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 100948350
[(2S,3S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-6,10-dithiaspiro[4.5]decan-4-yl]methanol
CID 101374861
(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 102505081

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol?
The IUPAC name of (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol (CID 11168727) is (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol.
What is the SMILES notation for (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol?
The canonical SMILES for (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol is CSC(CCCOCc1ccccc1)(C(O)/C=C\[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C)S(C)=O.
What is the InChIKey of (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol?
The InChIKey is XVWLLRQYESBKQV-OTBZGVPLSA-N. The full InChI is InChI=1S/C27H46O5S2Si/c1-26(2,3)35(6,7)32-24-15-11-20-31-23(24)16-17-25(28)27(33-4,34(5)29)18-12-19-30-21-22-13-9-8-10-14-22/h8-10,13-14,16-17,23-25,28H,11-12,15,18-21H2,1-7H3/b17-16-/t23-,24+,25?,27?,34?/m1/s1.
What are the key properties of (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol?
(Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol has a molecular weight of 542.88 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-methylsulfanyl-4-methylsulfinyl-7-phenylmethoxyhept-1-en-3-ol is sourced from PubChem (CID 11168727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).