(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C19H36O3Si — CID 11405088

IUPAC(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(O)CC[C@@]21CCCO
InChIInChI=1S/C19H36O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,16-17,20-21H,6-13H2,1-5H3/t16?,17-,19-/m0/s1
InChIKeyGKKPNWCGQLYFDI-SJQFFEKCSA-N
MW340.58 g/mol
LogP4.40
Rot. Bonds5

About (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 11405088) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID11405088
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(O)CC[C@@]21CCCO
InChIInChI=1S/C19H36O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,16-17,20-21H,6-13H2,1-5H3/t16?,17-,19-/m0/s1
InChIKeyGKKPNWCGQLYFDI-SJQFFEKCSA-N
XLogP4.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11426466
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(1S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-(trifluoromethyl)-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 10760343
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1H-inden-5-ol
CID 10957887
(1S)-1-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]ethane-1,2-diol
CID 101743209
4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 134835026
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
CID 134865796
2-Buten-1-ol, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-3-methyl-, (1alpha(E),2beta)-
CID 6442719
2-Buten-1-ol, 4-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-2-methyl-, (1alpha(E),2beta)-
CID 6442725
3-([tert-Butyl(dimethyl)silyl]oxy)-7-isopropenyl-1,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-2-naphthalenol
CID 554922
Bicyclo[6.3.0]undeca-1(8),2-dien-7-ol, 5,5-dimethyl-3-(t-butyldimethylsilyloxy)-
CID 5377689
1-[(4aS,8R,8aS)-4a-methyl-8-trimethylsilyloxy-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]ethanol
CID 10469006

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 11405088) is (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCCC2=CC(O)CC[C@@]21CCCO.
What is the InChIKey of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is GKKPNWCGQLYFDI-SJQFFEKCSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-18(2,3)23(4,5)22-17-9-6-8-15-14-16(21)10-12-19(15,17)11-7-13-20/h14,16-17,20-21H,6-13H2,1-5H3/t16?,17-,19-/m0/s1.
What are the key properties of (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
(4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 340.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-(3-hydroxypropyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 11405088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).