2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde

C19H34O2Si — CID 16723993

IUPAC2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(CC=O)C=CCC[C@]12C
InChIInChI=1S/C19H34O2Si/c1-17(2,3)22(5,6)21-16-10-9-13-19(14-15-20)12-8-7-11-18(16,19)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/t16-,18+,19-/m0/s1
InChIKeyOFSSTWYLIGRRPO-UHOSZYNNSA-N
MW322.57 g/mol
LogP5.49
Rot. Bonds4

About 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde

2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde (PubChem CID 16723993) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
PubChem CID16723993
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(CC=O)C=CCC[C@]12C
InChIInChI=1S/C19H34O2Si/c1-17(2,3)22(5,6)21-16-10-9-13-19(14-15-20)12-8-7-11-18(16,19)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/t16-,18+,19-/m0/s1
InChIKeyOFSSTWYLIGRRPO-UHOSZYNNSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
tert-butyl-dimethyl-[[(9R)-1-oxo-1λ4-thiaspiro[4.4]non-2-en-9-yl]oxy]silane
CID 117070880
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2,2-dimethylcyclohexan-1-ol
CID 101333022
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(1R,5S,6R,9R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-ol
CID 11336367
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
(1S,2'R,4R,5S)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[6-oxabicyclo[3.1.0]hexane-4,1'-cyclopentane]-2-one
CID 11437525
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
tert-butyl-[[(2S,5S,9S)-2-methoxy-1-thiaspiro[4.4]nonan-9-yl]oxy]-dimethylsilane
CID 99772696
trans-(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyphenyl)-2,2-dimethylcyclohexan-1-ol
CID 11122068

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde?
The IUPAC name of 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde (CID 16723993) is 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]2(CC=O)C=CCC[C@]12C.
What is the InChIKey of 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde?
The InChIKey is OFSSTWYLIGRRPO-UHOSZYNNSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-17(2,3)22(5,6)21-16-10-9-13-19(14-15-20)12-8-7-11-18(16,19)4/h8,12,15-16H,7,9-11,13-14H2,1-6H3/t16-,18+,19-/m0/s1.
What are the key properties of 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde?
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde has a molecular weight of 322.57 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde is sourced from PubChem (CID 16723993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).