(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C41H60O6Si — CID 11250959

IUPAC(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C41H60O6Si/c1-29(2)15-14-16-31-23-32-22-21-30(3)39(45-32)27-33(43-7)24-34-25-36(26-35(44-34)28-40(42)46-31)47-48(41(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,29-36,39H,15,21-28H2,1-7H3/b16-14+/t30-,31-,32-,33-,34+,35+,36+,39+/m0/s1
InChIKeyOEJLKCMEULSULJ-WXVNAONKSA-N
MW677.01 g/mol
LogP7.77
Rot. Bonds8

About (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 11250959) has the molecular formula C41H60O6Si and a molecular weight of 677.01 g/mol. Its IUPAC name is (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.

Molecular Properties

Compound Name(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID11250959
Molecular FormulaC41H60O6Si
Molecular Weight677.01 g/mol
Exact Mass676.42
IUPAC Name(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C41H60O6Si/c1-29(2)15-14-16-31-23-32-22-21-30(3)39(45-32)27-33(43-7)24-34-25-36(26-35(44-34)28-40(42)46-31)47-48(41(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,29-36,39H,15,21-28H2,1-7H3/b16-14+/t30-,31-,32-,33-,34+,35+,36+,39+/m0/s1
InChIKeyOEJLKCMEULSULJ-WXVNAONKSA-N
XLogP7.77
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.01
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894
4-[tert-butyl(diphenyl)silyl]oxy-6-[(E)-2-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]ethenyl]oxan-2-one
CID 67920901
(4S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-2-one
CID 163054050
tert-butyl-[[(1R,5S)-8-oxabicyclo[3.2.1]oct-6-en-3-yl]oxy]-diphenylsilane
CID 102008296
propan-2-yl (2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(cyanomethyl)oxan-2-yl]-2-methoxypropyl]-5-methyloxane-2-carboxylate
CID 102208366
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
(3aS,4S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 139025697
1-O-methyl 2-O-(2-methylpropyl) 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 67213573
[(E,2R)-1-[(2S,5S,6R)-6-[(2S)-3-[(2R,4S,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-[2-[(4-methoxyphenyl)methoxy]ethyl]oxan-2-yl]-2-methoxypropyl]-5-methyloxan-2-yl]-6-methylhept-3-en-2-yl] acetate
CID 11764367
2-[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetaldehyde
CID 86594888
(2S)-2-[tert-butyl(diphenyl)silyl]oxy-2-[(2R,4R,6R)-4,6-dimethoxyoxan-2-yl]acetaldehyde
CID 70677506

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The IUPAC name of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 11250959) is (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one.
What is the SMILES notation for (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The canonical SMILES for (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is CO[C@H]1C[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H](CC(=O)O[C@@H](/C=C/CC(C)C)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2.
What is the InChIKey of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is OEJLKCMEULSULJ-WXVNAONKSA-N. The full InChI is InChI=1S/C41H60O6Si/c1-29(2)15-14-16-31-23-32-22-21-30(3)39(45-32)27-33(43-7)24-34-25-36(26-35(44-34)28-40(42)46-31)47-48(41(4,5)6,37-17-10-8-11-18-37)38-19-12-9-13-20-38/h8-14,16-20,29-36,39H,15,21-28H2,1-7H3/b16-14+/t30-,31-,32-,33-,34+,35+,36+,39+/m0/s1.
What are the key properties of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 677.01 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(diphenyl)silyl]oxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 11250959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).