9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

C16H20O6 — CID 14314902

IUPAC9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESCC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3
InChIKeyQPBNFQKLPIXNFL-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.69
Rot. Bonds

About 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (PubChem CID 14314902) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.

Molecular Properties

Compound Name9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
PubChem CID14314902
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESCC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChIInChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3
InChIKeyQPBNFQKLPIXNFL-UHFFFAOYSA-N
XLogP1.69
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The IUPAC name of 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (CID 14314902) is 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.
What is the SMILES notation for 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The canonical SMILES for 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1.
What is the InChIKey of 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The InChIKey is QPBNFQKLPIXNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3.
What are the key properties of 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione has a molecular weight of 308.33 g/mol, XLogP of 1.69, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is sourced from PubChem (CID 14314902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).