benzyl 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 21356479

IUPACbenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@H]2C(C#N)NC(=O)OCc1ccccc1
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
InChIKeyCQMAVPZWKIRZQN-GZJTWZMISA-N
MW476.65 g/mol
LogP3.50
Rot. Bonds6

About benzyl 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

benzyl 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 21356479) has the molecular formula C24H36N2O6Si and a molecular weight of 476.65 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID21356479
Molecular FormulaC24H36N2O6Si
Molecular Weight476.65 g/mol
Exact Mass476.23
IUPAC Namebenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@H]2C(C#N)NC(=O)OCc1ccccc1
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
InChIKeyCQMAVPZWKIRZQN-GZJTWZMISA-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 ≤ 500476.65
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 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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Frequently Asked Questions

What is the IUPAC name of benzyl 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 benzyl 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 21356479) is benzyl 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 benzyl 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 benzyl 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 CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)[Si](C)(C)C(C)(C)C)O[C@H]2C(C#N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 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-GZJTWZMISA-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.
What are the key properties of benzyl 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?
benzyl 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 476.65 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 benzyl 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 21356479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).