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

C20H34O9 — CID 122546426

IUPAC2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](C[C@@H](O)CO)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C20H34O9/c1-20(2,3)19(25)26-7-6-11-4-5-12-16(27-11)15(24)18-17(28-12)14(23)13(29-18)8-10(22)9-21/h10-18,21-24H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyQCWAKRLHYOBAKO-SZMYRTGISA-N
MW418.48 g/mol
LogP-0.49
Rot. Bonds6

About 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 122546426) has the molecular formula C20H34O9 and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
PubChem CID122546426
Molecular FormulaC20H34O9
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](C[C@@H](O)CO)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C20H34O9/c1-20(2,3)19(25)26-7-6-11-4-5-12-16(27-11)15(24)18-17(28-12)14(23)13(29-18)8-10(22)9-21/h10-18,21-24H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15+,16+,17+,18+/m1/s1
InChIKeyQCWAKRLHYOBAKO-SZMYRTGISA-N
XLogP-0.49
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate (CID 122546426) is 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](C[C@@H](O)CO)O[C@H]3[C@@H](O)[C@H]2O1.
What is the InChIKey of 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is QCWAKRLHYOBAKO-SZMYRTGISA-N. The full InChI is InChI=1S/C20H34O9/c1-20(2,3)19(25)26-7-6-11-4-5-12-16(27-11)15(24)18-17(28-12)14(23)13(29-18)8-10(22)9-21/h10-18,21-24H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15+,16+,17+,18+/m1/s1.
What are the key properties of 2-[(1S,3S,4S,5R,7S,8S,9R,11R)-5-[(2R)-2,3-dihydroxypropyl]-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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 418.48 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 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-[(2R)-2,3-dihydroxypropyl]-4,8-dihydroxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122546426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).