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

C26H46O6Si2 — CID 10436387

IUPACbenzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O6Si2/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/h11-15,20-22,27,29H,16-18H2,1-10H3/t20-,21-,22-,26-/m1/s1
InChIKeyCPRPQAYUBKXUEI-PIXQIBFHSA-N
MW510.82 g/mol
LogP5.40
Rot. Bonds7

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

benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate (PubChem CID 10436387) has the molecular formula C26H46O6Si2 and a molecular weight of 510.82 g/mol. Its IUPAC name is benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
PubChem CID10436387
Molecular FormulaC26H46O6Si2
Molecular Weight510.82 g/mol
Exact Mass510.28
IUPAC Namebenzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O6Si2/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/h11-15,20-22,27,29H,16-18H2,1-10H3/t20-,21-,22-,26-/m1/s1
InChIKeyCPRPQAYUBKXUEI-PIXQIBFHSA-N
XLogP5.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
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
(1R,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxycyclohexan-1-ol
CID 10616882
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
(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
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4-dihydro-2H-pyran-2-carboxylate
CID 11049084
6-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283580
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate?
The IUPAC name of benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate (CID 10436387) is benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)C[C@](O)(C(=O)OCc2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate?
The InChIKey is CPRPQAYUBKXUEI-PIXQIBFHSA-N. The full InChI is InChI=1S/C26H46O6Si2/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/h11-15,20-22,27,29H,16-18H2,1-10H3/t20-,21-,22-,26-/m1/s1.
What are the key properties of benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate?
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate has a molecular weight of 510.82 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 10436387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).