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

C23H38O9 — CID 118050257

IUPAC2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O)O1
InChIInChI=1S/C23H38O9/c1-22(2,3)21(26)27-9-8-12-6-7-14-18(29-12)17(25)20-19(30-14)16(24)15(31-20)10-13-11-28-23(4,5)32-13/h12-20,24-25H,6-11H2,1-5H3/t12-,13?,14+,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyZDQOKWVEBMGKEO-BAVHQAALSA-N
MW458.55 g/mol
LogP1.31
Rot. Bonds5

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

2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 118050257) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID118050257
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Name2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O)O1
InChIInChI=1S/C23H38O9/c1-22(2,3)21(26)27-9-8-12-6-7-14-18(29-12)17(25)20-19(30-14)16(24)15(31-20)10-13-11-28-23(4,5)32-13/h12-20,24-25H,6-11H2,1-5H3/t12-,13?,14+,15-,16+,17+,18+,19+,20+/m1/s1
InChIKeyZDQOKWVEBMGKEO-BAVHQAALSA-N
XLogP1.31
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-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,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 118050257) is 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CC1(C)OCC(C[C@H]2O[C@H]3[C@@H](O)[C@H]4O[C@@H](CCOC(=O)C(C)(C)C)CC[C@@H]4O[C@H]3[C@H]2O)O1.
What is the InChIKey of 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is ZDQOKWVEBMGKEO-BAVHQAALSA-N. The full InChI is InChI=1S/C23H38O9/c1-22(2,3)21(26)27-9-8-12-6-7-14-18(29-12)17(25)20-19(30-14)16(24)15(31-20)10-13-11-28-23(4,5)32-13/h12-20,24-25H,6-11H2,1-5H3/t12-,13?,14+,15-,16+,17+,18+,19+,20+/m1/s1.
What are the key properties of 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 458.55 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 118050257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).