(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one

C22H38O5Si — CID 154709460

IUPAC(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)C/C(C)=C\[C@H]1OC
InChIInChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m1/s1
InChIKeyQJMQOPLSJLQLRN-LQTLMDPWSA-N
MW410.63 g/mol
LogP4.06
Rot. Bonds6

About (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one

(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one (PubChem CID 154709460) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one.

Molecular Properties

Compound Name(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
PubChem CID154709460
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Name(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)C/C(C)=C\[C@H]1OC
InChIInChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m1/s1
InChIKeyQJMQOPLSJLQLRN-LQTLMDPWSA-N
XLogP4.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one with MolForge

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Related Compounds

9-Deacetylstylatulide lactone
CID 44584194
[(1S,2R,3R,4R,7S,8E,12R,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
CID 10874861
[(1S,2R,3R,4R,7S,8Z,10R,12R,13R,14S)-10,12-diacetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-14-yl] acetate
CID 44584198
[(1S,2R,3R,4R,7S,8E,12S,13S,14S)-12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl]methyl acetate
CID 23228927
(1R,4R,5S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 11035221
(1S,4S,5R)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 11142381
(1S,4S,5R)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 135021779
(1S,4S,5R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 135021780
[(1S,2S,3R,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-13-oxo-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-3-yl] methanesulfonate
CID 154709459
(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-7-(methoxymethoxy)-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one
CID 154709463
Cavernulin
CID 6442971
O-Deacetylpropionyl cavernulin
CID 6442972

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The IUPAC name of (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one (CID 154709460) is (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one.
What is the SMILES notation for (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The canonical SMILES for (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one is CC[Si](CC)(CC)O[C@@H]1[C@H]2C(=O)O[C@]3([C@@H]2CC3(C)C)[C@@H](O)C/C(C)=C\[C@H]1OC.
What is the InChIKey of (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
The InChIKey is QJMQOPLSJLQLRN-LQTLMDPWSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-8-28(9-2,10-3)27-19-16(25-7)11-14(4)12-17(23)22-15(13-21(22,5)6)18(19)20(24)26-22/h11,15-19,23H,8-10,12-13H2,1-7H3/b14-11-/t15-,16-,17+,18+,19+,22-/m1/s1.
What are the key properties of (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one?
(1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one has a molecular weight of 410.63 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4E,6R,7R,8S,9R)-2-hydroxy-6-methoxy-4,11,11-trimethyl-7-triethylsilyloxy-12-oxatricyclo[6.3.2.01,9]tridec-4-en-13-one is sourced from PubChem (CID 154709460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).