2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C30H52O10Si — CID 131749831

IUPAC2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3C(=O)[C@@H]2O[C@@H]1CC1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C30H52O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-22,24-27H,11-16H2,1-10H3/t19-,20?,21+,22-,24+,25+,26+,27+/m1/s1
InChIKeyNXTNYQURELWUBF-PJEAWZNBSA-N
MW600.82 g/mol
LogP4.45
Rot. Bonds10

About 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 131749831) has the molecular formula C30H52O10Si and a molecular weight of 600.82 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID131749831
Molecular FormulaC30H52O10Si
Molecular Weight600.82 g/mol
Exact Mass600.33
IUPAC Name2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3C(=O)[C@@H]2O[C@@H]1CC1COC(C)(C)O1)(C(C)C)C(C)C
InChIInChI=1S/C30H52O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-22,24-27H,11-16H2,1-10H3/t19-,20?,21+,22-,24+,25+,26+,27+/m1/s1
InChIKeyNXTNYQURELWUBF-PJEAWZNBSA-N
XLogP4.45
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 131749831) is 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CO[Si](O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3C(=O)[C@@H]2O[C@@H]1CC1COC(C)(C)O1)(C(C)C)C(C)C.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is NXTNYQURELWUBF-PJEAWZNBSA-N. The full InChI is InChI=1S/C30H52O10Si/c1-17(2)41(33-10,18(3)4)40-25-22(15-20-16-35-30(8,9)39-20)38-26-23(31)24-21(37-27(25)26)12-11-19(36-24)13-14-34-28(32)29(5,6)7/h17-22,24-27H,11-16H2,1-10H3/t19-,20?,21+,22-,24+,25+,26+,27+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 600.82 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,9S,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-[methoxy-di(propan-2-yl)silyl]oxy-8-oxo-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 131749831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).