(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

C18H30O3Si — CID 14019014

IUPAC(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CC(=O)C(C=O)=C[C@]21C
InChIInChI=1S/C18H30O3Si/c1-17(2,3)22(5,6)21-16-9-7-8-14-10-15(20)13(12-19)11-18(14,16)4/h11-12,14,16H,7-10H2,1-6H3/t14-,16-,18-/m1/s1
InChIKeyFXOWGVZSFQYOGE-QGPMSJSTSA-N
MW322.52 g/mol
LogP4.28
Rot. Bonds3

About (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde

(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde (PubChem CID 14019014) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
PubChem CID14019014
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CC(=O)C(C=O)=C[C@]21C
InChIInChI=1S/C18H30O3Si/c1-17(2,3)22(5,6)21-16-9-7-8-14-10-15(20)13(12-19)11-18(14,16)4/h11-12,14,16H,7-10H2,1-6H3/t14-,16-,18-/m1/s1
InChIKeyFXOWGVZSFQYOGE-QGPMSJSTSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 54.28
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
(4aS,5R,8R,8aS)-8-methoxy-5,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 10889912
(4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 11167238
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(1R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetricyclo[7.2.1.01,6]dodec-3-en-2-one
CID 72191296
(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione
CID 102130935
(1S,2S,4aR,5R,7R,8R,8aS)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 139193156
(1R,2S,4aR,5R,7R,8R,8aR)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3,4a,8-trimethyl-2-(3-methylbut-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 139193157
1-[(1'R,2'R,5'S,6'R,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl]ethanone
CID 146020458
(4aR,6S,8aS)-2,5,5,8a-tetramethyl-6-tri(propan-2-yl)silyloxy-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 146166908
(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 164674455

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The IUPAC name of (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde (CID 14019014) is (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@H]2CC(=O)C(C=O)=C[C@]21C.
What is the InChIKey of (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
The InChIKey is FXOWGVZSFQYOGE-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-17(2,3)22(5,6)21-16-9-7-8-14-10-15(20)13(12-19)11-18(14,16)4/h11-12,14,16H,7-10H2,1-6H3/t14-,16-,18-/m1/s1.
What are the key properties of (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde?
(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde has a molecular weight of 322.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 14019014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).