benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate

C26H35NO5Si — CID 70271977

IUPACbenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate
SMILESC=C(c1ccc2c(c1)OCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO5Si/c1-19(21-12-13-23-24(16-21)30-15-14-29-23)22(18-32-33(5,6)26(2,3)4)27-25(28)31-17-20-10-8-7-9-11-20/h7-13,16,22H,1,14-15,17-18H2,2-6H3,(H,27,28)/t22-/m1/s1
InChIKeyPGCGAQDKXTXKEK-JOCHJYFZSA-N
MW469.65 g/mol
LogP5.79
Rot. Bonds8

About benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate

benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate (PubChem CID 70271977) has the molecular formula C26H35NO5Si and a molecular weight of 469.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate
PubChem CID70271977
Molecular FormulaC26H35NO5Si
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Namebenzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate
SMILESC=C(c1ccc2c(c1)OCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H35NO5Si/c1-19(21-12-13-23-24(16-21)30-15-14-29-23)22(18-32-33(5,6)26(2,3)4)27-25(28)31-17-20-10-8-7-9-11-20/h7-13,16,22H,1,14-15,17-18H2,2-6H3,(H,27,28)/t22-/m1/s1
InChIKeyPGCGAQDKXTXKEK-JOCHJYFZSA-N
XLogP5.79
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate (CID 70271977) is benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate is C=C(c1ccc2c(c1)OCCO2)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate?
The InChIKey is PGCGAQDKXTXKEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35NO5Si/c1-19(21-12-13-23-24(16-21)30-15-14-29-23)22(18-32-33(5,6)26(2,3)4)27-25(28)31-17-20-10-8-7-9-11-20/h7-13,16,22H,1,14-15,17-18H2,2-6H3,(H,27,28)/t22-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate?
benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate has a molecular weight of 469.65 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 70271977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).