2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid

C15H14O8 — CID 44613164

IUPAC2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid
SMILESO=C(O)C[C@]12OC(=O)C[C@H]1O[C@@H]1Cc3c(O)cc(O)cc3O[C@@H]12
InChIInChI=1S/C15H14O8/c16-6-1-8(17)7-3-10-14(22-9(7)2-6)15(5-12(18)19)11(21-10)4-13(20)23-15/h1-2,10-11,14,16-17H,3-5H2,(H,18,19)/t10-,11-,14+,15+/m1/s1
InChIKeyXYTOQCRKUMAHBC-FIXIBIHLSA-N
MW322.27 g/mol
LogP0.33
Rot. Bonds2

About 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid

2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid (PubChem CID 44613164) has the molecular formula C15H14O8 and a molecular weight of 322.27 g/mol. Its IUPAC name is 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid
PubChem CID44613164
Molecular FormulaC15H14O8
Molecular Weight322.27 g/mol
Exact Mass322.07
IUPAC Name2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid
SMILESO=C(O)C[C@]12OC(=O)C[C@H]1O[C@@H]1Cc3c(O)cc(O)cc3O[C@@H]12
InChIInChI=1S/C15H14O8/c16-6-1-8(17)7-3-10-14(22-9(7)2-6)15(5-12(18)19)11(21-10)4-13(20)23-15/h1-2,10-11,14,16-17H,3-5H2,(H,18,19)/t10-,11-,14+,15+/m1/s1
InChIKeyXYTOQCRKUMAHBC-FIXIBIHLSA-N
XLogP0.33
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid?
The IUPAC name of 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid (CID 44613164) is 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid.
What is the SMILES notation for 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid?
The canonical SMILES for 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid is O=C(O)C[C@]12OC(=O)C[C@H]1O[C@@H]1Cc3c(O)cc(O)cc3O[C@@H]12.
What is the InChIKey of 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid?
The InChIKey is XYTOQCRKUMAHBC-FIXIBIHLSA-N. The full InChI is InChI=1S/C15H14O8/c16-6-1-8(17)7-3-10-14(22-9(7)2-6)15(5-12(18)19)11(21-10)4-13(20)23-15/h1-2,10-11,14,16-17H,3-5H2,(H,18,19)/t10-,11-,14+,15+/m1/s1.
What are the key properties of 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid?
2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid has a molecular weight of 322.27 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,10S,11S,15R)-4,6-dihydroxy-13-oxo-9,12,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-trien-11-yl]acetic acid is sourced from PubChem (CID 44613164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).