4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

C20H34O3Si — CID 14655767

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESCC(=O)CC1CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC2C1C=O
InChIInChI=1S/C20H34O3Si/c1-14(22)11-15-12-19(23-24(5,6)20(2,3)4)17-10-8-7-9-16(17)18(15)13-21/h13,15-16,18H,7-12H2,1-6H3
InChIKeyYKJWQHAIMLOGGW-UHFFFAOYSA-N
MW350.58 g/mol
LogP5.27
Rot. Bonds5

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde

4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (PubChem CID 14655767) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
PubChem CID14655767
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
SMILESCC(=O)CC1CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC2C1C=O
InChIInChI=1S/C20H34O3Si/c1-14(22)11-15-12-19(23-24(5,6)20(2,3)4)17-10-8-7-9-16(17)18(15)13-21/h13,15-16,18H,7-12H2,1-6H3
InChIKeyYKJWQHAIMLOGGW-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
CID 11697685
(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
CID 101389611
(1R,2S,4aR,8aS)-1,2,5-trimethyl-4-oxo-4a-[tri(propan-2-yl)silyloxymethyl]-3,7,8,8a-tetrahydro-2H-naphthalene-1-carbaldehyde
CID 134960919
(2S)-2-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclopent-2-en-1-yl]cyclohexan-1-one
CID 124827095
(2R)-2-[(1S,5R)-2-methyl-5-prop-1-en-2-yl-3-triethylsilyloxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 125113916
(4aR,8R,8aS)-8-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 11143045
(2S)-2-[(1R,4aR,5R,8aS)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methyl-3-oxo-2,4,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanal
CID 11247184
(4aR,4bR,10aR)-9-[tert-butyl(dimethyl)silyl]oxy-4a,4b-dimethyl-2,3,5,6,7,8,10,10a-octahydro-1H-phenanthren-4-one
CID 15984228
(1S,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,6,7,8-tetrahydro-1H-naphthalene-1-carbaldehyde
CID 16039494
(4aR,8R,8aS)-8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methyl-3,4,4a,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 99772182
(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one
CID 102008284
(4AR,8R,8AS)-8-[1-({[Tert-butyl(dimethyl)silyl]oxy}methyl)-2-methylpropyl]-6-methyl-3,4,4A,7,8,8A-hexahydro-2(1H)-naphthalenone
CID 117070480

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde (CID 14655767) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is CC(=O)CC1CC(O[Si](C)(C)C(C)(C)C)=C2CCCCC2C1C=O.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
The InChIKey is YKJWQHAIMLOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-14(22)11-15-12-19(23-24(5,6)20(2,3)4)17-10-8-7-9-16(17)18(15)13-21/h13,15-16,18H,7-12H2,1-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde?
4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde has a molecular weight of 350.58 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 14655767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).