[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate

C31H48O5Si — CID 155934211

IUPAC[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@]1(/C=C/COC(=O)C(C)(C)C)c2cc(OC)c(OC)cc2C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48O5Si/c1-13-15-31(16-14-17-35-29(32)30(8,9)10)25-20-27(34-12)26(33-11)18-24(25)19-28(31)36-37(21(2)3,22(4)5)23(6)7/h1,14,16,18,20-23,28H,15,17,19H2,2-12H3/b16-14+/t28-,31+/m0/s1
InChIKeyADWZCEQZTCZPCR-PLORLNNGSA-N
MW528.81 g/mol
LogP7.23
Rot. Bonds11

About [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate

[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate (PubChem CID 155934211) has the molecular formula C31H48O5Si and a molecular weight of 528.81 g/mol. Its IUPAC name is [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate
PubChem CID155934211
Molecular FormulaC31H48O5Si
Molecular Weight528.81 g/mol
Exact Mass528.33
IUPAC Name[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate
SMILESC#CC[C@@]1(/C=C/COC(=O)C(C)(C)C)c2cc(OC)c(OC)cc2C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48O5Si/c1-13-15-31(16-14-17-35-29(32)30(8,9)10)25-20-27(34-12)26(33-11)18-24(25)19-28(31)36-37(21(2)3,22(4)5)23(6)7/h1,14,16,18,20-23,28H,15,17,19H2,2-12H3/b16-14+/t28-,31+/m0/s1
InChIKeyADWZCEQZTCZPCR-PLORLNNGSA-N
XLogP7.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,10bS)-10b-but-3-enyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-1-yl]oxy-tri(propan-2-yl)silane
CID 42612714
3-(6,7-dimethoxy-1,3-dimethyl-3,4-dihydro-2H-isoquinolin-1-yl)propanoic acid
CID 23009442
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
tert-butyl 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 74600462
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
2-(5,6-dimethoxy-3,3-dimethyl-2H-inden-1-ylidene)-4,4-dimethyl-3-oxopentanoic acid
CID 73413527
2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144990864
[2-amino-5-methoxy-4-tri(propan-2-yl)silyloxyphenyl]-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]methanone
CID 171782432
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 56641069
[(E)-pent-2-en-4-ynyl] 2-methoxybenzoate
CID 5353063
[(1S,6S)-7,7-dimethyl-3-bicyclo[4.1.0]hept-3-enyl]methyl 2,2-dimethylpropanoate
CID 98167875

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate (CID 155934211) is [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate is C#CC[C@@]1(/C=C/COC(=O)C(C)(C)C)c2cc(OC)c(OC)cc2C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is ADWZCEQZTCZPCR-PLORLNNGSA-N. The full InChI is InChI=1S/C31H48O5Si/c1-13-15-31(16-14-17-35-29(32)30(8,9)10)25-20-27(34-12)26(33-11)18-24(25)19-28(31)36-37(21(2)3,22(4)5)23(6)7/h1,14,16,18,20-23,28H,15,17,19H2,2-12H3/b16-14+/t28-,31+/m0/s1.
What are the key properties of [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate?
[(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 528.81 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(1R,2S)-5,6-dimethoxy-1-prop-2-ynyl-2-tri(propan-2-yl)silyloxy-2,3-dihydroinden-1-yl]prop-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 155934211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).