(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

C30H54O8Si — CID 11215249

IUPAC(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O[C@@H]([C@H]3COC(C)(C)O3)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C30H54O8Si/c1-19-10-11-20-15-26(27-18-33-30(5,6)37-27)36-28(31)17-23-14-24(38-39(8,9)29(2,3)4)13-22(34-23)12-21(32-7)16-25(19)35-20/h19-27H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyAJIZRSVQUVWVIS-PWRNOJCPSA-N
MW570.84 g/mol
LogP5.76
Rot. Bonds4

About (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one

(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (PubChem CID 11215249) has the molecular formula C30H54O8Si and a molecular weight of 570.84 g/mol. Its IUPAC name is (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-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(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
PubChem CID11215249
Molecular FormulaC30H54O8Si
Molecular Weight570.84 g/mol
Exact Mass570.36
IUPAC Name(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
SMILESCO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O[C@@H]([C@H]3COC(C)(C)O3)C[C@@H]3CC[C@H](C)[C@@H](C1)O3)O2
InChIInChI=1S/C30H54O8Si/c1-19-10-11-20-15-26(27-18-33-30(5,6)37-27)36-28(31)17-23-14-24(38-39(8,9)29(2,3)4)13-22(34-23)12-21(32-7)16-25(19)35-20/h19-27H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1
InChIKeyAJIZRSVQUVWVIS-PWRNOJCPSA-N
XLogP5.76
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-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(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one (CID 11215249) is (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-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(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-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(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is CO[C@H]1C[C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](CC(=O)O[C@@H]([C@H]3COC(C)(C)O3)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(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
The InChIKey is AJIZRSVQUVWVIS-PWRNOJCPSA-N. The full InChI is InChI=1S/C30H54O8Si/c1-19-10-11-20-15-26(27-18-33-30(5,6)37-27)36-28(31)17-23-14-24(38-39(8,9)29(2,3)4)13-22(34-23)12-21(32-7)16-25(19)35-20/h19-27H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24+,25+,26+,27+/m0/s1.
What are the key properties of (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one?
(1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one has a molecular weight of 570.84 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,9R,13R,15S,18S)-7-[tert-butyl(dimethyl)silyl]oxy-13-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-18-methyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one is sourced from PubChem (CID 11215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).