(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one

C21H34O2Si — CID 102067903

IUPAC(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC=C[C@]23C=CC(=O)[C@@H]3C1(C)C
InChIInChI=1S/C21H34O2Si/c1-14(2)20(5,6)24(7,8)23-18-15-10-9-12-21(15)13-11-16(22)17(21)19(18,3)4/h9,11-15,17-18H,10H2,1-8H3/t15-,17-,18-,21+/m1/s1
InChIKeyBFUHKZVLNDDVMU-FLTJSSMESA-N
MW346.59 g/mol
LogP5.37
Rot. Bonds4

About (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one

(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one (PubChem CID 102067903) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one.

Molecular Properties

Compound Name(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one
PubChem CID102067903
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one
SMILESCC(C)C(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC=C[C@]23C=CC(=O)[C@@H]3C1(C)C
InChIInChI=1S/C21H34O2Si/c1-14(2)20(5,6)24(7,8)23-18-15-10-9-12-21(15)13-11-16(22)17(21)19(18,3)4/h9,11-15,17-18H,10H2,1-8H3/t15-,17-,18-,21+/m1/s1
InChIKeyBFUHKZVLNDDVMU-FLTJSSMESA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.37
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 (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one with MolForge

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Related Compounds

5-[(1S,4aS,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydronaphthalen-1-yl]-3-methylpentanal
CID 134922709
5-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 13057933
(3R,3aR)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-2,5,5-trimethyl-3,3a,4,6-tetrahydro-2H-pentalene-1-carbaldehyde
CID 11131516
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213
2,3-dimethylbutan-2-yl-[[(3S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 10433395
(1S,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 135037738
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
(4R,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-6-en-8-one
CID 101333069
4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
CID 18320290
(4R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-3-trimethylgermyl-1,4,6,6a-tetrahydropentalen-2-one
CID 12013189
(1S,3R,9S,10R,13S,14S)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-10,13-dimethyl-1-triethylsilyloxy-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 86752998
6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-3-ethoxy-5,5-dimethylcyclohex-2-en-1-one
CID 11810387

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one?
The IUPAC name of (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one (CID 102067903) is (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one.
What is the SMILES notation for (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one?
The canonical SMILES for (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one is CC(C)C(C)(C)[Si](C)(C)O[C@@H]1[C@H]2CC=C[C@]23C=CC(=O)[C@@H]3C1(C)C.
What is the InChIKey of (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one?
The InChIKey is BFUHKZVLNDDVMU-FLTJSSMESA-N. The full InChI is InChI=1S/C21H34O2Si/c1-14(2)20(5,6)24(7,8)23-18-15-10-9-12-21(15)13-11-16(22)17(21)19(18,3)4/h9,11-15,17-18H,10H2,1-8H3/t15-,17-,18-,21+/m1/s1.
What are the key properties of (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one?
(1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one has a molecular weight of 346.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,8S)-7-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6,6-dimethyltricyclo[6.3.0.01,5]undeca-2,10-dien-4-one is sourced from PubChem (CID 102067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).