(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one

C22H36O2Si — CID 166445994

IUPAC(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one
SMILESCC1=C2CC3=CC(=O)C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C22H36O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,15,17,19,21H,8-9,11-13H2,1-7H3/t15-,17+,19+,21-/m1/s1
InChIKeyKIUSUHNITGTVQX-ZWVMGRIOSA-N
MW360.61 g/mol
LogP6.05
Rot. Bonds2

About (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one

(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one (PubChem CID 166445994) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one.

Molecular Properties

Compound Name(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one
PubChem CID166445994
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one
SMILESCC1=C2CC3=CC(=O)C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1
InChIInChI=1S/C22H36O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,15,17,19,21H,8-9,11-13H2,1-7H3/t15-,17+,19+,21-/m1/s1
InChIKeyKIUSUHNITGTVQX-ZWVMGRIOSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.05
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

(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
5-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 14183960
3-[4-[Tert-butyl(dimethyl)silyl]oxy-2-ethylbutyl]cyclopent-2-en-1-one
CID 49793347
(1R,7R,10R,11R)-10-[tert-butyl(dimethyl)silyl]oxytricyclo[5.3.2.04,11]dodec-4-en-6-one
CID 53348302
(3aR,9aS)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3a,4,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-3-one
CID 134848908
(5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylprop-2-enyl]-2-methyl-5-propan-2-yl-3-prop-2-enylcyclohex-2-en-1-one
CID 134865422
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
(5R,6S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6-[(Z,5S)-5-methoxyhept-2-enyl]-3-trimethylsilyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 134982897
4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylgermyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 135006289
(1S,7S,9Z,14S)-14-[tert-butyl(dimethyl)silyl]peroxy-10-methyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-3,9-dien-5-one
CID 139250127
(7Z,9S,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3,7-trien-5-one
CID 166445993
3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 101052790

Frequently Asked Questions

What is the IUPAC name of (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one?
The IUPAC name of (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one (CID 166445994) is (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one.
What is the SMILES notation for (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one?
The canonical SMILES for (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one is CC1=C2CC3=CC(=O)C[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2CC1.
What is the InChIKey of (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one?
The InChIKey is KIUSUHNITGTVQX-ZWVMGRIOSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-14-8-9-19-15(2)21(24-25(6,7)22(3,4)5)13-17-11-18(23)10-16(17)12-20(14)19/h10,15,17,19,21H,8-9,11-13H2,1-7H3/t15-,17+,19+,21-/m1/s1.
What are the key properties of (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one?
(7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one has a molecular weight of 360.61 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R,10R,11S)-9-[tert-butyl(dimethyl)silyl]oxy-10,14-dimethyltricyclo[9.3.0.03,7]tetradeca-1(14),3-dien-5-one is sourced from PubChem (CID 166445994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).