[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate

C23H36O8 — CID 11259241

IUPAC[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]2O[C@H]3C[C@H]4O[C@@H](COC(=O)C(C)(C)C)[C@H](O)C=C[C@@H]4O[C@@H]3CC[C@@H]2O1
InChIInChI=1S/C23H36O8/c1-22(2,3)21(25)26-11-19-13(24)6-7-14-17(29-19)10-18-15(28-14)8-9-16-20(30-18)12-27-23(4,5)31-16/h6-7,13-20,24H,8-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19+,20-/m1/s1
InChIKeyHLLGFBBCZSVIJP-WYQQMFRLSA-N
MW440.53 g/mol
LogP2.12
Rot. Bonds2

About [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate

[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11259241) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate
PubChem CID11259241
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)OC[C@H]2O[C@H]3C[C@H]4O[C@@H](COC(=O)C(C)(C)C)[C@H](O)C=C[C@@H]4O[C@@H]3CC[C@@H]2O1
InChIInChI=1S/C23H36O8/c1-22(2,3)21(25)26-11-19-13(24)6-7-14-17(29-19)10-18-15(28-14)8-9-16-20(30-18)12-27-23(4,5)31-16/h6-7,13-20,24H,8-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19+,20-/m1/s1
InChIKeyHLLGFBBCZSVIJP-WYQQMFRLSA-N
XLogP2.12
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate (CID 11259241) is [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate is CC1(C)OC[C@H]2O[C@H]3C[C@H]4O[C@@H](COC(=O)C(C)(C)C)[C@H](O)C=C[C@@H]4O[C@@H]3CC[C@@H]2O1.
What is the InChIKey of [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HLLGFBBCZSVIJP-WYQQMFRLSA-N. The full InChI is InChI=1S/C23H36O8/c1-22(2,3)21(25)26-11-19-13(24)6-7-14-17(29-19)10-18-15(28-14)8-9-16-20(30-18)12-27-23(4,5)31-16/h6-7,13-20,24H,8-12H2,1-5H3/t13-,14+,15-,16+,17-,18+,19+,20-/m1/s1.
What are the key properties of [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate?
[(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 440.53 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,11R,13S,16R,17S,19R)-16-hydroxy-6,6-dimethyl-2,5,7,12,18-pentaoxatetracyclo[9.9.0.03,8.013,19]icos-14-en-17-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11259241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).