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

C18H34O3Si — CID 11393250

IUPAC(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(O)C[C@@H](C=O)CC[C@]12C
InChIInChI=1S/C18H34O3Si/c1-16(2,3)22(5,6)21-15-8-7-10-18(20)12-14(13-19)9-11-17(15,18)4/h13-15,20H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyYKZVTKMUPRIIDX-CWLKWCNXSA-N
MW326.55 g/mol
LogP4.30
Rot. Bonds3

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

(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde (PubChem CID 11393250) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
PubChem CID11393250
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(O)C[C@@H](C=O)CC[C@]12C
InChIInChI=1S/C18H34O3Si/c1-16(2,3)22(5,6)21-15-8-7-10-18(20)12-14(13-19)9-11-17(15,18)4/h13-15,20H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1
InChIKeyYKZVTKMUPRIIDX-CWLKWCNXSA-N
XLogP4.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde?
The IUPAC name of (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde (CID 11393250) is (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde.
What is the SMILES notation for (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde?
The canonical SMILES for (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]2(O)C[C@@H](C=O)CC[C@]12C.
What is the InChIKey of (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde?
The InChIKey is YKZVTKMUPRIIDX-CWLKWCNXSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-16(2,3)22(5,6)21-15-8-7-10-18(20)12-14(13-19)9-11-17(15,18)4/h13-15,20H,7-12H2,1-6H3/t14-,15-,17+,18+/m0/s1.
What are the key properties of (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde?
(2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde has a molecular weight of 326.55 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-8a-hydroxy-4a-methyl-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 11393250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).