2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane

C27H48O3S2Si — CID 10929338

IUPAC2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCCSC(C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O1)SCC
InChIInChI=1S/C27H48O3S2Si/c1-9-31-26(32-10-2)19-23-18-25(28-20-22-14-12-11-13-15-22)21(3)24(30-23)16-17-29-33(7,8)27(4,5)6/h11-15,21,23-26H,9-10,16-20H2,1-8H3/t21-,23-,24-,25-/m0/s1
InChIKeyDNBLUXOAFJEMHM-LFBFJMOVSA-N
MW512.90 g/mol
LogP8.00
Rot. Bonds13

About 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane

2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 10929338) has the molecular formula C27H48O3S2Si and a molecular weight of 512.90 g/mol. Its IUPAC name is 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID10929338
Molecular FormulaC27H48O3S2Si
Molecular Weight512.90 g/mol
Exact Mass512.28
IUPAC Name2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCCSC(C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O1)SCC
InChIInChI=1S/C27H48O3S2Si/c1-9-31-26(32-10-2)19-23-18-25(28-20-22-14-12-11-13-15-22)21(3)24(30-23)16-17-29-33(7,8)27(4,5)6/h11-15,21,23-26H,9-10,16-20H2,1-8H3/t21-,23-,24-,25-/m0/s1
InChIKeyDNBLUXOAFJEMHM-LFBFJMOVSA-N
XLogP8.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4S)-2,4-dimethyloctyl]-2-[[(3R,4R)-4-phenylmethoxythiolan-3-yl]methyl]-1,3-dithiane
CID 11213502
(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
(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
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
[1,3-Dithian-2-yl(phenyl)methoxy]-trimethylsilane
CID 11022916
(4R,5S,6S)-2,2-ditert-butyl-4-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinane
CID 11037853
(2S,4R)-6-phenylmethoxy-1-(2-tributylstannyl-1,3-dithian-2-yl)hexane-2,4-diol
CID 11050449
[(2R)-2-[(2S,5S,6S)-5-methyl-6-[(E,2S)-5-phenylmethoxypent-3-en-2-yl]oxan-2-yl]propoxy]-tri(propan-2-yl)silane
CID 11179313
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane (CID 10929338) is 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane is CCSC(C[C@@H]1C[C@H](OCc2ccccc2)[C@@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O1)SCC.
What is the InChIKey of 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is DNBLUXOAFJEMHM-LFBFJMOVSA-N. The full InChI is InChI=1S/C27H48O3S2Si/c1-9-31-26(32-10-2)19-23-18-25(28-20-22-14-12-11-13-15-22)21(3)24(30-23)16-17-29-33(7,8)27(4,5)6/h11-15,21,23-26H,9-10,16-20H2,1-8H3/t21-,23-,24-,25-/m0/s1.
What are the key properties of 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane?
2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 512.90 g/mol, XLogP of 8.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,6S)-6-[2,2-bis(ethylsulfanyl)ethyl]-3-methyl-4-phenylmethoxyoxan-2-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10929338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).