(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one

C18H32O2Si — CID 10946787

IUPAC(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
SMILESCC1=CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h9,14,16-17H,7-8,10-12H2,1-6H3/t14-,16?,17+/m1/s1
InChIKeyVEAVGISXFRFFFT-AQYZNVCMSA-N
MW308.54 g/mol
LogP5.10
Rot. Bonds2

About (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one

(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one (PubChem CID 10946787) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one.

Molecular Properties

Compound Name(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
PubChem CID10946787
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one
SMILESCC1=CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12
InChIInChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h9,14,16-17H,7-8,10-12H2,1-6H3/t14-,16?,17+/m1/s1
InChIKeyVEAVGISXFRFFFT-AQYZNVCMSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.10
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
(1R,3E,7E,9R,10S,12S,14R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 139037992
(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethyl-2-(3-oxobutyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 134961704
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
3-[(E)-2-methyl-6-tri(propan-2-yl)silyloxyhex-1-enyl]-4-propan-2-ylcyclohexan-1-one
CID 15071506
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
(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
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,8,8-trimethyl-3,4a,4b,5,6,7,10,10a-octahydro-1H-phenanthren-4-one
CID 134901647
(3E,7E,9R,10S,12R,14S)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 134946549
(1R,3E,7E,9R,10S,12R)-9-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethyl-14-propan-2-ylbicyclo[8.2.2]tetradeca-3,7-dien-11-one
CID 137284936
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one?
The IUPAC name of (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) is (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one.
What is the SMILES notation for (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one?
The canonical SMILES for (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one is CC1=CCCC(=O)[C@H]2CCCC(O[Si](C)(C)C(C)(C)C)[C@@H]12.
What is the InChIKey of (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one?
The InChIKey is VEAVGISXFRFFFT-AQYZNVCMSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13-9-7-11-15(19)14-10-8-12-16(17(13)14)20-21(5,6)18(2,3)4/h9,14,16-17H,7-8,10-12H2,1-6H3/t14-,16?,17+/m1/s1.
What are the key properties of (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one?
(4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one has a molecular weight of 308.54 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1,2,3,4,4a,7,8,9a-octahydrobenzo[7]annulen-9-one is sourced from PubChem (CID 10946787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).