(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione

C16H22O6 — CID 16758285

IUPAC(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione
SMILESC[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)OC[C@H]2O[C@H]1C=C[C@@H]2O
InChIInChI=1S/C16H22O6/c1-10-4-3-5-15(18)20-8-11(2)16(19)21-9-14-12(17)6-7-13(10)22-14/h3-4,6-7,10-14,17H,5,8-9H2,1-2H3/t10-,11+,12+,13+,14-/m1/s1
InChIKeyAOMFZMKHFOCBRU-IKOXMDCHSA-N
MW310.35 g/mol
LogP0.99
Rot. Bonds

About (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione

(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione (PubChem CID 16758285) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione.

Molecular Properties

Compound Name(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione
PubChem CID16758285
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione
SMILESC[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)OC[C@H]2O[C@H]1C=C[C@@H]2O
InChIInChI=1S/C16H22O6/c1-10-4-3-5-15(18)20-8-11(2)16(19)21-9-14-12(17)6-7-13(10)22-14/h3-4,6-7,10-14,17H,5,8-9H2,1-2H3/t10-,11+,12+,13+,14-/m1/s1
InChIKeyAOMFZMKHFOCBRU-IKOXMDCHSA-N
XLogP0.99
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione?
The IUPAC name of (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione (CID 16758285) is (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione.
What is the SMILES notation for (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione?
The canonical SMILES for (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione is C[C@@H]1C=CCC(=O)OC[C@H](C)C(=O)OC[C@H]2O[C@H]1C=C[C@@H]2O.
What is the InChIKey of (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione?
The InChIKey is AOMFZMKHFOCBRU-IKOXMDCHSA-N. The full InChI is InChI=1S/C16H22O6/c1-10-4-3-5-15(18)20-8-11(2)16(19)21-9-14-12(17)6-7-13(10)22-14/h3-4,6-7,10-14,17H,5,8-9H2,1-2H3/t10-,11+,12+,13+,14-/m1/s1.
What are the key properties of (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione?
(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione has a molecular weight of 310.35 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione is sourced from PubChem (CID 16758285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).