9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one

C18H28O8 — CID 163063133

IUPAC9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one
SMILESCC1C=CCC2C(O)CCC2CC(=O)OCC2OC(O1)C(O)C(O)C2O
InChIInChI=1S/C18H28O8/c1-9-3-2-4-11-10(5-6-12(11)19)7-14(20)24-8-13-15(21)16(22)17(23)18(25-9)26-13/h2-3,9-13,15-19,21-23H,4-8H2,1H3
InChIKeyUITFAPYZAFENSO-UHFFFAOYSA-N
MW372.41 g/mol
LogP-0.52
Rot. Bonds

About 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one

9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one (PubChem CID 163063133) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one.

Molecular Properties

Compound Name9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one
PubChem CID163063133
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one
SMILESCC1C=CCC2C(O)CCC2CC(=O)OCC2OC(O1)C(O)C(O)C2O
InChIInChI=1S/C18H28O8/c1-9-3-2-4-11-10(5-6-12(11)19)7-14(20)24-8-13-15(21)16(22)17(23)18(25-9)26-13/h2-3,9-13,15-19,21-23H,4-8H2,1H3
InChIKeyUITFAPYZAFENSO-UHFFFAOYSA-N
XLogP-0.52
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one?
The IUPAC name of 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one (CID 163063133) is 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one.
What is the SMILES notation for 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one?
The canonical SMILES for 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one is CC1C=CCC2C(O)CCC2CC(=O)OCC2OC(O1)C(O)C(O)C2O.
What is the InChIKey of 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one?
The InChIKey is UITFAPYZAFENSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8/c1-9-3-2-4-11-10(5-6-12(11)19)7-14(20)24-8-13-15(21)16(22)17(23)18(25-9)26-13/h2-3,9-13,15-19,21-23H,4-8H2,1H3.
What are the key properties of 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one?
9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one has a molecular weight of 372.41 g/mol, XLogP of -0.52, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17,18,19-tetrahydroxy-14-methyl-3,15,20-trioxatricyclo[14.3.1.06,10]icos-12-en-4-one is sourced from PubChem (CID 163063133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).