benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate

C26H44O6Si2 — CID 10052008

IUPACbenzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O6Si2/c1-24(2,3)33(7,8)31-21-17-26(29,23(28)30-18-19-14-12-11-13-15-19)16-20(27)22(21)32-34(9,10)25(4,5)6/h11-15,21-22,29H,16-18H2,1-10H3/t21-,22-,26-/m1/s1
InChIKeyLHPIXQIQSTVVFV-XLGIIRLISA-N
MW508.80 g/mol
LogP5.60
Rot. Bonds7

About benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate

benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate (PubChem CID 10052008) has the molecular formula C26H44O6Si2 and a molecular weight of 508.80 g/mol. Its IUPAC name is benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
PubChem CID10052008
Molecular FormulaC26H44O6Si2
Molecular Weight508.80 g/mol
Exact Mass508.27
IUPAC Namebenzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O6Si2/c1-24(2,3)33(7,8)31-21-17-26(29,23(28)30-18-19-14-12-11-13-15-19)16-20(27)22(21)32-34(9,10)25(4,5)6/h11-15,21-22,29H,16-18H2,1-10H3/t21-,22-,26-/m1/s1
InChIKeyLHPIXQIQSTVVFV-XLGIIRLISA-N
XLogP5.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15468851
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
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
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxycyclopent-2-en-1-one
CID 99772660
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
CID 139249222
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 (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate (CID 10052008) is benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate?
The InChIKey is LHPIXQIQSTVVFV-XLGIIRLISA-N. The full InChI is InChI=1S/C26H44O6Si2/c1-24(2,3)33(7,8)31-21-17-26(29,23(28)30-18-19-14-12-11-13-15-19)16-20(27)22(21)32-34(9,10)25(4,5)6/h11-15,21-22,29H,16-18H2,1-10H3/t21-,22-,26-/m1/s1.
What are the key properties of benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate?
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate has a molecular weight of 508.80 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10052008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).