3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde

C28H36O6Si — CID 162404063

IUPAC3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde
SMILESCOc1cc(C=O)c(-c2cc3c(cc2C#C[Si](C(C)C)(C(C)C)C(C)C)OCO3)c(OC)c1OC
InChIInChI=1S/C28H36O6Si/c1-17(2)35(18(3)4,19(5)6)11-10-20-12-23-24(34-16-33-23)14-22(20)26-21(15-29)13-25(30-7)27(31-8)28(26)32-9/h12-15,17-19H,16H2,1-9H3
InChIKeyQQQPSQUTFCYUOM-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.49
Rot. Bonds8

About 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde

3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde (PubChem CID 162404063) has the molecular formula C28H36O6Si and a molecular weight of 496.68 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde
PubChem CID162404063
Molecular FormulaC28H36O6Si
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC Name3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde
SMILESCOc1cc(C=O)c(-c2cc3c(cc2C#C[Si](C(C)C)(C(C)C)C(C)C)OCO3)c(OC)c1OC
InChIInChI=1S/C28H36O6Si/c1-17(2)35(18(3)4,19(5)6)11-10-20-12-23-24(34-16-33-23)14-22(20)26-21(15-29)13-25(30-7)27(31-8)28(26)32-9/h12-15,17-19H,16H2,1-9H3
InChIKeyQQQPSQUTFCYUOM-UHFFFAOYSA-N
XLogP6.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,10-dibromo-9-methoxy-6,13-bis[2-tri(propan-2-yl)silylethynyl]pentacene-2-carbaldehyde
CID 140746088
6-(2-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 172909252
7-methoxy-4-tri(propan-2-yl)silyloxy-1,3-benzodioxole-5-carbaldehyde
CID 25156881
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
7-methoxy-6-[4-methoxy-6-[tri(propan-2-yl)silyloxymethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole-5-carbaldehyde
CID 25034229
2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
CID 102036700
[6-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]-1,3-benzodioxol-5-yl]methyl acetate
CID 44579116
3-methyl-2-[4-phenyl-2-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]benzaldehyde
CID 134959963
(10R)-3,4,5-trimethoxy-10-methyl-14,16-dioxa-9-azatetracyclo[9.7.0.02,7.013,17]octadeca-1(18),2,4,6,11,13(17)-hexaene
CID 11595354
2-bromo-3,4,5-trimethoxybenzaldehyde;1,1-dimethoxyethane
CID 88526505
2-[1-methoxy-6-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-yl]ethynyl-tri(propan-2-yl)silane
CID 169049968
2-[2-(difluoromethoxy)-5-(furan-2-yl)phenyl]-3,4,5-trimethoxybenzaldehyde
CID 87612809

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde?
The IUPAC name of 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde (CID 162404063) is 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde.
What is the SMILES notation for 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde?
The canonical SMILES for 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde is COc1cc(C=O)c(-c2cc3c(cc2C#C[Si](C(C)C)(C(C)C)C(C)C)OCO3)c(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde?
The InChIKey is QQQPSQUTFCYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O6Si/c1-17(2)35(18(3)4,19(5)6)11-10-20-12-23-24(34-16-33-23)14-22(20)26-21(15-29)13-25(30-7)27(31-8)28(26)32-9/h12-15,17-19H,16H2,1-9H3.
What are the key properties of 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde?
3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde has a molecular weight of 496.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-[6-[2-tri(propan-2-yl)silylethynyl]-1,3-benzodioxol-5-yl]benzaldehyde is sourced from PubChem (CID 162404063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).