(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C19H34O2Si — CID 54756792

IUPAC(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@H]2[C@]1(C)C=O
InChIInChI=1S/C19H34O2Si/c1-14-11-12-15-16(19(14,5)13-20)9-8-10-17(15)21-22(6,7)18(2,3)4/h11-17H,8-10H2,1-7H3/t14-,15+,16-,17?,19-/m1/s1
InChIKeyWQWHWZWFTOAUBP-WSWMKRCMSA-N
MW322.57 g/mol
LogP5.20
Rot. Bonds3

About (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 54756792) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID54756792
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESC[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@H]2[C@]1(C)C=O
InChIInChI=1S/C19H34O2Si/c1-14-11-12-15-16(19(14,5)13-20)9-8-10-17(15)21-22(6,7)18(2,3)4/h11-17H,8-10H2,1-7H3/t14-,15+,16-,17?,19-/m1/s1
InChIKeyWQWHWZWFTOAUBP-WSWMKRCMSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 54756792) is (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is C[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C(C)(C)C)CCC[C@H]2[C@]1(C)C=O.
What is the InChIKey of (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is WQWHWZWFTOAUBP-WSWMKRCMSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14-11-12-15-16(19(14,5)13-20)9-8-10-17(15)21-22(6,7)18(2,3)4/h11-17H,8-10H2,1-7H3/t14-,15+,16-,17?,19-/m1/s1.
What are the key properties of (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 322.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 54756792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).