benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate

C25H42O5Si2 — CID 11049084

IUPACbenzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1C=COC(C(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si2/c1-24(2,3)31(7,8)29-20-16-17-27-22(21(20)30-32(9,10)25(4,5)6)23(26)28-18-19-14-12-11-13-15-19/h11-17,20-22H,18H2,1-10H3
InChIKeyXJJQEYVTOOSUIO-UHFFFAOYSA-N
MW478.78 g/mol
LogP6.42
Rot. Bonds7

About benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate

benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 11049084) has the molecular formula C25H42O5Si2 and a molecular weight of 478.78 g/mol. Its IUPAC name is benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID11049084
Molecular FormulaC25H42O5Si2
Molecular Weight478.78 g/mol
Exact Mass478.26
IUPAC Namebenzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)OC1C=COC(C(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si2/c1-24(2,3)31(7,8)29-20-16-17-27-22(21(20)30-32(9,10)25(4,5)6)23(26)28-18-19-14-12-11-13-15-19/h11-17,20-22H,18H2,1-10H3
InChIKeyXJJQEYVTOOSUIO-UHFFFAOYSA-N
XLogP6.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
(1S,2R,5S,6S)-6-bromo-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxycyclohex-3-en-1-ol
CID 10787877
tert-butyl-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydrofuran-2-yl]methoxy]-diphenylsilane
CID 102304224
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 23231497
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate (CID 11049084) is benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate is CC(C)(C)[Si](C)(C)OC1C=COC(C(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is XJJQEYVTOOSUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5Si2/c1-24(2,3)31(7,8)29-20-16-17-27-22(21(20)30-32(9,10)25(4,5)6)23(26)28-18-19-14-12-11-13-15-19/h11-17,20-22H,18H2,1-10H3.
What are the key properties of benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate?
benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 478.78 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 11049084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).