(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde

C20H36O2Si — CID 11131516

IUPAC(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
SMILESCC1C(C=O)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C20H36O2Si/c1-13(2)20(6,7)23(8,9)22-18-14(3)17(12-21)15-10-19(4,5)11-16(15)18/h12-14,16,18H,10-11H2,1-9H3/t14?,16-,18-/m1/s1
InChIKeyFCXWHYITUBNLMS-NBSGVIAVSA-N
MW336.59 g/mol
LogP5.59
Rot. Bonds5

About (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde

(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde (PubChem CID 11131516) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde.

Molecular Properties

Compound Name(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
PubChem CID11131516
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
SMILESCC1C(C=O)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C20H36O2Si/c1-13(2)20(6,7)23(8,9)22-18-14(3)17(12-21)15-10-19(4,5)11-16(15)18/h12-14,16,18H,10-11H2,1-9H3/t14?,16-,18-/m1/s1
InChIKeyFCXWHYITUBNLMS-NBSGVIAVSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.59
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'}

Analyze (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde with MolForge

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Related Compounds

11-acetyl-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carbaldehyde
CID 163176309
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CID 98487948
(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one
CID 102067903
4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,4-dihydropyran-6-carbaldehyde
CID 10588142
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
(1S,3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5,5-trimethylbicyclo[2.2.2]octan-2-one
CID 124605260
(7R,8R,8aS)-7-hydroxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,3,6,7,8,8a-hexahydroazulen-5-one
CID 73212332
[(E)-[(2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[di(propan-2-yl)carbamoyloxy]-4,4-dimethylcyclohexylidene]methyl] N,N-di(propan-2-yl)carbamate
CID 101263760
trans-(2S,5R)-2-[(2S)-1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxypropan-2-yl]-5-methylcyclohexan-1-one
CID 11109768
(3S,3aS,6S,6aR)-3,3a-dihydroxy-6,8,8-trimethyl-3,4,6,6a,7,9-hexahydro-1H-azuleno[4,5-c]furan-5-one
CID 156582906
(3R,5S)-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)cyclopentene-1-carbaldehyde
CID 10045229
2,3-dimethylbutan-2-yl-ethenoxy-dimethylsilane
CID 88947769

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde?
The IUPAC name of (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde (CID 11131516) is (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde.
What is the SMILES notation for (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde?
The canonical SMILES for (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde is CC1C(C=O)=C2CC(C)(C)C[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde?
The InChIKey is FCXWHYITUBNLMS-NBSGVIAVSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-13(2)20(6,7)23(8,9)22-18-14(3)17(12-21)15-10-19(4,5)11-16(15)18/h12-14,16,18H,10-11H2,1-9H3/t14?,16-,18-/m1/s1.
What are the key properties of (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde?
(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde has a molecular weight of 336.59 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde is sourced from PubChem (CID 11131516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).