(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one

C19H34O2Si — CID 10687324

IUPAC(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1CC(=O)[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C19H34O2Si/c1-13-10-15-9-8-14(2)16(18(15)17(20)11-13)12-21-22(6,7)19(3,4)5/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14+,15+,16-,18-/m1/s1
InChIKeyGTEWNIUKSSTDFI-QYXWGXCQSA-N
MW322.57 g/mol
LogP5.06
Rot. Bonds3

About (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one

(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 10687324) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID10687324
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1CC(=O)[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1
InChIInChI=1S/C19H34O2Si/c1-13-10-15-9-8-14(2)16(18(15)17(20)11-13)12-21-22(6,7)19(3,4)5/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14+,15+,16-,18-/m1/s1
InChIKeyGTEWNIUKSSTDFI-QYXWGXCQSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one with MolForge

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Related Compounds

tert-butyl (1R,3S,7S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 71122367
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
(3S,3aR,4S,4aR,8aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 10712864
tert-butyl-[[(1R,5R)-4,5-dimethylcyclopent-2-en-1-yl]methoxy]-dimethylsilane
CID 59483139
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy-tert-butyl-dimethylsilane
CID 11436362
[(1S,3S,7S,8S,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 10740129
tert-butyl-[[(1S,2R,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methoxy]-dimethylsilane
CID 11176597
(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-2,5-dihydropyridin-6-one
CID 11357288
4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-2-one
CID 90458282
cis-(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)cyclopentan-1-one
CID 10753716
(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-ethynyl-2-methylcyclohexan-1-one
CID 162414307
3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 134890514

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one (CID 10687324) is (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is C[C@H]1CC(=O)[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H]2C1.
What is the InChIKey of (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is GTEWNIUKSSTDFI-QYXWGXCQSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-13-10-15-9-8-14(2)16(18(15)17(20)11-13)12-21-22(6,7)19(3,4)5/h8-9,13-16,18H,10-12H2,1-7H3/t13-,14+,15+,16-,18-/m1/s1.
What are the key properties of (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one?
(3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 322.57 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7S,8R,8aR)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10687324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).