benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

C41H58O10Si2 — CID 162153923

IUPACbenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2.Cc1c(C(=O)OCc2ccccc2)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C24H32O5Si.C17H26O5Si/c1-17-20(23(25)27-14-18-10-8-7-9-11-18)12-13-21-22(17)29-19(15-26-21)16-28-30(5,6)24(2,3)4;1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-13,19H,14-16H2,1-6H3;7-8,12H,9-10H2,1-6H3,(H,18,19)/t19-;12-/m11/s1
InChIKeyZLOMRPDJDHHSGM-RYCWDWNMSA-N
MW767.08 g/mol
LogP9.37
Rot. Bonds10

About benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (PubChem CID 162153923) has the molecular formula C41H58O10Si2 and a molecular weight of 767.08 g/mol. Its IUPAC name is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.

Molecular Properties

Compound Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
PubChem CID162153923
Molecular FormulaC41H58O10Si2
Molecular Weight767.08 g/mol
Exact Mass766.36
IUPAC Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2.Cc1c(C(=O)OCc2ccccc2)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2
InChIInChI=1S/C24H32O5Si.C17H26O5Si/c1-17-20(23(25)27-14-18-10-8-7-9-11-18)12-13-21-22(17)29-19(15-26-21)16-28-30(5,6)24(2,3)4;1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-13,19H,14-16H2,1-6H3;7-8,12H,9-10H2,1-6H3,(H,18,19)/t19-;12-/m11/s1
InChIKeyZLOMRPDJDHHSGM-RYCWDWNMSA-N
XLogP9.37
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.08
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid with MolForge

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Related Compounds

benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 59016592
benzyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778174
(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 59016595
[tert-butyl(dimethyl)silyl] 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 68778646
N'-tert-butyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-N'-(3,5-dimethylbenzoyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 10098811
(3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid;methyl (3S)-3-(hydroxymethyl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 157404479
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 175213010
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
(2S)-5-formyl-2-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 170729691
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 163215694
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid (CID 162153923) is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid.
What is the SMILES notation for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The canonical SMILES for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is Cc1c(C(=O)O)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2.Cc1c(C(=O)OCc2ccccc2)ccc2c1O[C@@H](CO[Si](C)(C)C(C)(C)C)CO2.
What is the InChIKey of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
The InChIKey is ZLOMRPDJDHHSGM-RYCWDWNMSA-N. The full InChI is InChI=1S/C24H32O5Si.C17H26O5Si/c1-17-20(23(25)27-14-18-10-8-7-9-11-18)12-13-21-22(17)29-19(15-26-21)16-28-30(5,6)24(2,3)4;1-11-13(16(18)19)7-8-14-15(11)22-12(9-20-14)10-21-23(5,6)17(2,3)4/h7-13,19H,14-16H2,1-6H3;7-8,12H,9-10H2,1-6H3,(H,18,19)/t19-;12-/m11/s1.
What are the key properties of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid?
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid has a molecular weight of 767.08 g/mol, XLogP of 9.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylate;(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid is sourced from PubChem (CID 162153923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).