(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione

C17H22O6 — CID 118709294

IUPAC(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
SMILESCOC1=CC(=O)C=C2CCCC(=O)CCC[C@@H](C)OC(=O)[C@@]21O
InChIInChI=1S/C17H22O6/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(22-2)17(12,21)16(20)23-11/h9-11,21H,3-8H2,1-2H3/t11-,17-/m1/s1
InChIKeyNCGPVJGWUGDOHF-PIGZYNQJSA-N
MW322.36 g/mol
LogP1.61
Rot. Bonds1

About (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione

(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione (PubChem CID 118709294) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione.

Molecular Properties

Compound Name(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
PubChem CID118709294
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
SMILESCOC1=CC(=O)C=C2CCCC(=O)CCC[C@@H](C)OC(=O)[C@@]21O
InChIInChI=1S/C17H22O6/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(22-2)17(12,21)16(20)23-11/h9-11,21H,3-8H2,1-2H3/t11-,17-/m1/s1
InChIKeyNCGPVJGWUGDOHF-PIGZYNQJSA-N
XLogP1.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione?
The IUPAC name of (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione (CID 118709294) is (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione.
What is the SMILES notation for (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione?
The canonical SMILES for (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione is COC1=CC(=O)C=C2CCCC(=O)CCC[C@@H](C)OC(=O)[C@@]21O.
What is the InChIKey of (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione?
The InChIKey is NCGPVJGWUGDOHF-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H22O6/c1-11-5-3-7-13(18)8-4-6-12-9-14(19)10-15(22-2)17(12,21)16(20)23-11/h9-11,21H,3-8H2,1-2H3/t11-,17-/m1/s1.
What are the key properties of (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione?
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione has a molecular weight of 322.36 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione is sourced from PubChem (CID 118709294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).