5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal

C25H44O4Si — CID 134922709

IUPAC5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal
SMILESCC(CC=O)CC[C@]1(O)C=CC(=O)[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]21C
InChIInChI=1S/C25H44O4Si/c1-18(13-17-26)10-15-25(28)16-11-19(27)21-23(5,6)14-12-20(24(21,25)7)29-30(8,9)22(2,3)4/h11,16-18,20-21,28H,10,12-15H2,1-9H3/t18?,20-,21+,24-,25+/m1/s1
InChIKeyIFPOTVMOCFMDAX-LHMUIVFFSA-N
MW436.71 g/mol
LogP5.69
Rot. Bonds7

About 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal

5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal (PubChem CID 134922709) has the molecular formula C25H44O4Si and a molecular weight of 436.71 g/mol. Its IUPAC name is 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal.

Molecular Properties

Compound Name5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal
PubChem CID134922709
Molecular FormulaC25H44O4Si
Molecular Weight436.71 g/mol
Exact Mass436.30
IUPAC Name5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal
SMILESCC(CC=O)CC[C@]1(O)C=CC(=O)[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]21C
InChIInChI=1S/C25H44O4Si/c1-18(13-17-26)10-15-25(28)16-11-19(27)21-23(5,6)14-12-20(24(21,25)7)29-30(8,9)22(2,3)4/h11,16-18,20-21,28H,10,12-15H2,1-9H3/t18?,20-,21+,24-,25+/m1/s1
InChIKeyIFPOTVMOCFMDAX-LHMUIVFFSA-N
XLogP5.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroinden-1-yl]butanal
CID 57033911
cis-(2R,6R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-6-(2,3-dihydroxy-3-methylbutyl)-3,3-dimethylcyclohexan-1-one
CID 11429915
[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 11966399
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,6-dimethylpyran-3-one
CID 11186113
2-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-phenyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetaldehyde
CID 11732265
2-[(1S,4aS,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,2,3,4,7,8-hexahydronaphthalen-4a-yl]acetaldehyde
CID 16723993
(3R,4S)-4-[(1S,2S,4S,5R,7R,8S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-7-(methoxymethoxy)-5,11,11-trimethyl-6-oxo-4-bicyclo[6.2.1]undecanyl]-3,5-bis[(4-methoxyphenyl)methoxy]-4-phenylmethoxypentanal
CID 10653228
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(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
(1S)-1-[(2R,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]but-3-en-1-ol
CID 11419511
(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
tert-butyl-dimethyl-[[7,7,12,16-tetramethyl-15-(5-methylhept-6-yn-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]silane
CID 554947

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal?
The IUPAC name of 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal (CID 134922709) is 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal.
What is the SMILES notation for 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal?
The canonical SMILES for 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal is CC(CC=O)CC[C@]1(O)C=CC(=O)[C@H]2C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]21C.
What is the InChIKey of 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal?
The InChIKey is IFPOTVMOCFMDAX-LHMUIVFFSA-N. The full InChI is InChI=1S/C25H44O4Si/c1-18(13-17-26)10-15-25(28)16-11-19(27)21-23(5,6)14-12-20(24(21,25)7)29-30(8,9)22(2,3)4/h11,16-18,20-21,28H,10,12-15H2,1-9H3/t18?,20-,21+,24-,25+/m1/s1.
What are the key properties of 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal?
5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal has a molecular weight of 436.71 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal is sourced from PubChem (CID 134922709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).