(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

C36H58O6Si — CID 11433508

IUPAC(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCOC1=C(C)C(=O)C(=O)C2=C1CC(=O)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H58O6Si/c1-20-14-15-29-24(5)33(42-43(12,13)36(8,9)10)26(7)35(41-29)30-27(34(40-11)25(6)31(38)32(30)39)19-28(37)23(4)18-22(3)17-21(2)16-20/h16,20,22-24,26,29,33,35H,14-15,17-19H2,1-13H3/b21-16+/t20-,22+,23-,24-,26+,29+,33-,35+/m0/s1
InChIKeyOSAXXIRNNWZCGA-VOSKWZQGSA-N
MW614.94 g/mol
LogP8.17
Rot. Bonds3

About (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (PubChem CID 11433508) has the molecular formula C36H58O6Si and a molecular weight of 614.94 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.

Molecular Properties

Compound Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
PubChem CID11433508
Molecular FormulaC36H58O6Si
Molecular Weight614.94 g/mol
Exact Mass614.40
IUPAC Name(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
SMILESCOC1=C(C)C(=O)C(=O)C2=C1CC(=O)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C36H58O6Si/c1-20-14-15-29-24(5)33(42-43(12,13)36(8,9)10)26(7)35(41-29)30-27(34(40-11)25(6)31(38)32(30)39)19-28(37)23(4)18-22(3)17-21(2)16-20/h16,20,22-24,26,29,33,35H,14-15,17-19H2,1-13H3/b21-16+/t20-,22+,23-,24-,26+,29+,33-,35+/m0/s1
InChIKeyOSAXXIRNNWZCGA-VOSKWZQGSA-N
XLogP8.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione with MolForge

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Related Compounds

(1R,10S,12S,14E,16S,19R,20S,21S,22S)-6-hydroxy-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione
CID 46197942
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-5,10,12,14,16,20,22-heptamethyl-21-triethylsilyloxy-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
CID 11296195
1-[(2R,3S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-6-(2-methylprop-1-enyl)oxan-2-yl]propan-2-one
CID 24881633
3-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhexan-2-yl]-5-methoxycyclohexa-3,5-diene-1,2-dione
CID 49817883

Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The IUPAC name of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione (CID 11433508) is (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione.
What is the SMILES notation for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The canonical SMILES for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is COC1=C(C)C(=O)C(=O)C2=C1CC(=O)[C@@H](C)C[C@H](C)C/C(C)=C/[C@@H](C)CC[C@H]1O[C@@H]2[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
The InChIKey is OSAXXIRNNWZCGA-VOSKWZQGSA-N. The full InChI is InChI=1S/C36H58O6Si/c1-20-14-15-29-24(5)33(42-43(12,13)36(8,9)10)26(7)35(41-29)30-27(34(40-11)25(6)31(38)32(30)39)19-28(37)23(4)18-22(3)17-21(2)16-20/h16,20,22-24,26,29,33,35H,14-15,17-19H2,1-13H3/b21-16+/t20-,22+,23-,24-,26+,29+,33-,35+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione?
(1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione has a molecular weight of 614.94 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20S,21S,22S)-21-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-5,10,12,14,16,20,22-heptamethyl-23-oxatricyclo[17.3.1.02,7]tricosa-2(7),5,14-triene-3,4,9-trione is sourced from PubChem (CID 11433508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).