(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

C17H30O2Si — CID 10891740

IUPAC(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1=CC[C@@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C17H30O2Si/c1-12-7-8-13-14(11-12)16(10-9-15(13)18)19-20(5,6)17(2,3)4/h7,13-14,16H,8-11H2,1-6H3/t13-,14+,16-/m0/s1
InChIKeyAEEWTIVXDCEMOP-LZWOXQAQSA-N
MW294.51 g/mol
LogP4.71
Rot. Bonds2

About (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 10891740) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID10891740
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC1=CC[C@@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C17H30O2Si/c1-12-7-8-13-14(11-12)16(10-9-15(13)18)19-20(5,6)17(2,3)4/h7,13-14,16H,8-11H2,1-6H3/t13-,14+,16-/m0/s1
InChIKeyAEEWTIVXDCEMOP-LZWOXQAQSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.71
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'}

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Related Compounds

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
(1S,2R,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859313
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 53348338
(1S,6R,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 100920341
(1S,2S,4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1-carbaldehyde
CID 164674455
methyl 3-[(1S,2S,4aR,8S,8aS)-2-methyl-8-tri(propan-2-yl)silyloxy-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]propanoate
CID 10047077
(1S,4E,8E,12S,15S)-1,5,9-trimethyl-15-trimethylsilyloxybicyclo[10.2.2]hexadeca-4,8-dien-13-one
CID 10090063
1-Formyl-8-(triisopropylsilyl)oxy-2-methyl-1beta,2alpha,(4A)alpha,5,6,7,8beta,(8A)beta-octahydronaphthalene
CID 10405647
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
CID 10946787
(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
CID 11824662
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 102064273

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (CID 10891740) is (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is CC1=CC[C@@H]2C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.
What is the InChIKey of (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is AEEWTIVXDCEMOP-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-7-8-13-14(11-12)16(10-9-15(13)18)19-20(5,6)17(2,3)4/h7,13-14,16H,8-11H2,1-6H3/t13-,14+,16-/m0/s1.
What are the key properties of (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 10891740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).