[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate

C24H36N2O6Si — CID 56618834

IUPAC[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate
SMILES[2H]C(OC(=O)NC(C#N)[C@@H]1O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1
InChIInChI=1S/C24H36N2O6Si/c1-23(2,3)33(6,7)21(27)20-19-18(31-24(4,5)32-19)17(30-20)16(13-25)26-22(28)29-14-15-11-9-8-10-12-15/h8-12,16-21,27H,14H2,1-7H3,(H,26,28)/t16?,17-,18-,19-,20-,21?/m0/s1/i14D/t14?,16?,17-,18-,19-,20-,21?
InChIKeyCQMAVPZWKIRZQN-SYEHJZFPSA-N
MW477.65 g/mol
LogP3.50
Rot. Bonds6

About [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate

[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate (PubChem CID 56618834) has the molecular formula C24H36N2O6Si and a molecular weight of 477.65 g/mol. Its IUPAC name is [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate.

Molecular Properties

Compound Name[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate
PubChem CID56618834
Molecular FormulaC24H36N2O6Si
Molecular Weight477.65 g/mol
Exact Mass477.24
IUPAC Name[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate
SMILES[2H]C(OC(=O)NC(C#N)[C@@H]1O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1
InChIInChI=1S/C24H36N2O6Si/c1-23(2,3)33(6,7)21(27)20-19-18(31-24(4,5)32-19)17(30-20)16(13-25)26-22(28)29-14-15-11-9-8-10-12-15/h8-12,16-21,27H,14H2,1-7H3,(H,26,28)/t16?,17-,18-,19-,20-,21?/m0/s1/i14D/t14?,16?,17-,18-,19-,20-,21?
InChIKeyCQMAVPZWKIRZQN-SYEHJZFPSA-N
XLogP3.50
TPSA110.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate with MolForge

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Related Compounds

Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
benzyl N-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl]carbamate
CID 452502
CarbaMicacid,N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-diMethyl-4H-cyclopenta-1,3-dioxol-4-yl]-,phenylMethyl ester
CID 21035776
benzyl N-[(4R,5R,6S,6aS)-5-fluoro-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 71264558
benzyl N-[cyano-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21603149
benzyl N-[(3S,3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate
CID 101748108
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 134849402
benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
CID 134970665
benzyl N-[1-[(2R,3R,4R)-4,5-dihydroxy-3-phenylmethoxyoxolan-2-yl]-2-hydroxyethyl]carbamate
CID 134970710
(4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-(methoxymethoxymethyl)-1,3-oxazolidin-2-one
CID 134971254
CbzNH(-2d)Hex-O-TBDMS
CID 135018811
benzyl N-[(6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
CID 135018812

Frequently Asked Questions

What is the IUPAC name of [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate?
The IUPAC name of [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate (CID 56618834) is [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate.
What is the SMILES notation for [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate?
The canonical SMILES for [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate is [2H]C(OC(=O)NC(C#N)[C@@H]1O[C@H](C(O)[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1.
What is the InChIKey of [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate?
The InChIKey is CQMAVPZWKIRZQN-SYEHJZFPSA-N. The full InChI is InChI=1S/C24H36N2O6Si/c1-23(2,3)33(6,7)21(27)20-19-18(31-24(4,5)32-19)17(30-20)16(13-25)26-22(28)29-14-15-11-9-8-10-12-15/h8-12,16-21,27H,14H2,1-7H3,(H,26,28)/t16?,17-,18-,19-,20-,21?/m0/s1/i14D/t14?,16?,17-,18-,19-,20-,21?.
What are the key properties of [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate?
[deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [deuterio(phenyl)methyl] N-[[(3aS,4S,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-cyanomethyl]carbamate is sourced from PubChem (CID 56618834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).