(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one

C21H36O4Si — CID 101141709

IUPAC(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
SMILESCOC1(OC)C(=O)C2C=CC13[C@@H](CCCC[C@@H]3O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)25-17-11-9-8-10-16-14-15-12-13-20(16,17)21(23-4,24-5)18(15)22/h12-13,15-17H,8-11,14H2,1-7H3/t15?,16-,17-,20?/m0/s1
InChIKeyRBCSMBMUSNAXGO-ASPXRTSYSA-N
MW380.60 g/mol
LogP4.70
Rot. Bonds4

About (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one

(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one (PubChem CID 101141709) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one.

Molecular Properties

Compound Name(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
PubChem CID101141709
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Name(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
SMILESCOC1(OC)C(=O)C2C=CC13[C@@H](CCCC[C@@H]3O[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)25-17-11-9-8-10-16-14-15-12-13-20(16,17)21(23-4,24-5)18(15)22/h12-13,15-17H,8-11,14H2,1-7H3/t15?,16-,17-,20?/m0/s1
InChIKeyRBCSMBMUSNAXGO-ASPXRTSYSA-N
XLogP4.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
tert-butyl-dimethyl-[[(9R)-1-oxo-1λ4-thiaspiro[4.4]non-2-en-9-yl]oxy]silane
CID 117070880
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7a-hydroxy-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 101227252
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethoxytricyclo[5.2.2.01,5]undec-10-en-9-one
CID 146166022
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyspiro[4.4]nonan-2-one
CID 134971127
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482

Frequently Asked Questions

What is the IUPAC name of (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one?
The IUPAC name of (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one (CID 101141709) is (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one.
What is the SMILES notation for (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one?
The canonical SMILES for (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one is COC1(OC)C(=O)C2C=CC13[C@@H](CCCC[C@@H]3O[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one?
The InChIKey is RBCSMBMUSNAXGO-ASPXRTSYSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-19(2,3)26(6,7)25-17-11-9-8-10-16-14-15-12-13-20(16,17)21(23-4,24-5)18(15)22/h12-13,15-17H,8-11,14H2,1-7H3/t15?,16-,17-,20?/m0/s1.
What are the key properties of (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one?
(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one has a molecular weight of 380.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one is sourced from PubChem (CID 101141709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).