2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

C30H52O9 — CID 122545162

IUPAC2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)C(O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)C(C)C
InChIInChI=1S/C30H52O9/c1-16(2)23(17(3)4)38-25-21(14-19-15-34-30(8,9)39-19)37-26-22(31)24-20(36-27(25)26)11-10-18(35-24)12-13-33-28(32)29(5,6)7/h16-27,31H,10-15H2,1-9H3/t18-,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1
InChIKeyMJAHDTQSXYXKAN-MDLMEVOBSA-N
MW556.74 g/mol
LogP4.02
Rot. Bonds9

About 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate

2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 122545162) has the molecular formula C30H52O9 and a molecular weight of 556.74 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID122545162
Molecular FormulaC30H52O9
Molecular Weight556.74 g/mol
Exact Mass556.36
IUPAC Name2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)C(O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)C(C)C
InChIInChI=1S/C30H52O9/c1-16(2)23(17(3)4)38-25-21(14-19-15-34-30(8,9)39-19)37-26-22(31)24-20(36-27(25)26)11-10-18(35-24)12-13-33-28(32)29(5,6)7/h16-27,31H,10-15H2,1-9H3/t18-,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1
InChIKeyMJAHDTQSXYXKAN-MDLMEVOBSA-N
XLogP4.02
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-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,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-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,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 122545162) is 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-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,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-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,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CC(C)C(O[C@@H]1[C@@H]2O[C@H]3CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]3[C@@H](O)[C@@H]2O[C@@H]1C[C@@H]1COC(C)(C)O1)C(C)C.
What is the InChIKey of 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is MJAHDTQSXYXKAN-MDLMEVOBSA-N. The full InChI is InChI=1S/C30H52O9/c1-16(2)23(17(3)4)38-25-21(14-19-15-34-30(8,9)39-19)37-26-22(31)24-20(36-27(25)26)11-10-18(35-24)12-13-33-28(32)29(5,6)7/h16-27,31H,10-15H2,1-9H3/t18-,19-,20+,21-,22-,24+,25+,26+,27+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 556.74 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7S,8R,9R,11R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(2,4-dimethylpentan-3-yloxy)-8-hydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122545162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).