(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

C21H34O3Si — CID 46919353

IUPAC(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCC1=C2[C@@H](CC1=O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15,18H,12H2,1-9H3/t15-,18-,20-,21-/m1/s1
InChIKeyPVIUXELNGZTSBO-ZQYQINFJSA-N
MW362.59 g/mol
LogP5.04
Rot. Bonds3

About (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one

(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one (PubChem CID 46919353) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.

Molecular Properties

Compound Name(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
PubChem CID46919353
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
SMILESCC1=C2[C@@H](CC1=O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15,18H,12H2,1-9H3/t15-,18-,20-,21-/m1/s1
InChIKeyPVIUXELNGZTSBO-ZQYQINFJSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1R,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-(2-oxobutyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 46919260
(1R,3S,7S,7aR)-4-methyl-1,7-bis(prop-1-en-2-yl)-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327565
(1R,3S,7R,7aR)-4-methyl-7-propan-2-yl-1-prop-1-en-2-yl-3-[tri(propan-2-yl)silyloxymethyl]-3,6,7,7a-tetrahydro-1H-2-benzofuran-5-one
CID 11327626

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The IUPAC name of (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one (CID 46919353) is (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one.
What is the SMILES notation for (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The canonical SMILES for (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is CC1=C2[C@@H](CC1=O)[C@@]1(C)C=C[C@](C(C)C)(O1)[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
The InChIKey is PVIUXELNGZTSBO-ZQYQINFJSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-13(2)21-11-10-20(7,24-21)15-12-16(22)14(3)17(15)18(21)23-25(8,9)19(4,5)6/h10-11,13,15,18H,12H2,1-9H3/t15-,18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one?
(1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one has a molecular weight of 362.59 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one is sourced from PubChem (CID 46919353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).