(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol

C19H36O3Si — CID 102023847

IUPAC(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol
SMILESCC1(C)CC2=CC(O)C(O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)10-13-9-14(20)15(21)11-19(13,16)6/h9,14-16,20-21H,10-12H2,1-8H3/t14?,15?,16-,19-/m0/s1
InChIKeyGHJPAOPWGBHDFO-GETDIDHLSA-N
MW340.58 g/mol
LogP4.26
Rot. Bonds2

About (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol

(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol (PubChem CID 102023847) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol
PubChem CID102023847
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol
SMILESCC1(C)CC2=CC(O)C(O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)10-13-9-14(20)15(21)11-19(13,16)6/h9,14-16,20-21H,10-12H2,1-8H3/t14?,15?,16-,19-/m0/s1
InChIKeyGHJPAOPWGBHDFO-GETDIDHLSA-N
XLogP4.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 54.26
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

(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
methyl-tris[(3,5,5-trimethylcyclohex-2-en-1-yl)oxy]silane
CID 69441986
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)cyclohexane-1,4-diol
CID 11761328
(1S,5S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 102482533
2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]ethanol
CID 66750404
(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 11326644
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclopentane-1,2-diol
CID 53497048
(1S,2S,3S,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-3-methyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 125034530
1-[(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,4-dimethylcyclopenten-1-yl]propan-1-one
CID 101066730

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol?
The IUPAC name of (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol (CID 102023847) is (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol.
What is the SMILES notation for (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol?
The canonical SMILES for (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol is CC1(C)CC2=CC(O)C(O)C[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol?
The InChIKey is GHJPAOPWGBHDFO-GETDIDHLSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-17(2,3)23(7,8)22-16-12-18(4,5)10-13-9-14(20)15(21)11-19(13,16)6/h9,14-16,20-21H,10-12H2,1-8H3/t14?,15?,16-,19-/m0/s1.
What are the key properties of (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol?
(8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol has a molecular weight of 340.58 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6,6,8a-trimethyl-1,2,3,5,7,8-hexahydronaphthalene-2,3-diol is sourced from PubChem (CID 102023847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).