(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione

C17H22O5 — CID 139587163

IUPAC(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione
SMILESCOC1=CC(=O)C(=O)C2=C1C(=O)O[C@H](C)CCCCCCC2
InChIInChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyOUUDLJZSQWAFTF-LLVKDONJSA-N
MW306.36 g/mol
LogP2.64
Rot. Bonds1

About (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione

(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione (PubChem CID 139587163) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione.

Molecular Properties

Compound Name(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione
PubChem CID139587163
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione
SMILESCOC1=CC(=O)C(=O)C2=C1C(=O)O[C@H](C)CCCCCCC2
InChIInChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3/t11-/m1/s1
InChIKeyOUUDLJZSQWAFTF-LLVKDONJSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione?
The IUPAC name of (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione (CID 139587163) is (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione.
What is the SMILES notation for (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione?
The canonical SMILES for (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione is COC1=CC(=O)C(=O)C2=C1C(=O)O[C@H](C)CCCCCCC2.
What is the InChIKey of (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione?
The InChIKey is OUUDLJZSQWAFTF-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione?
(4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione has a molecular weight of 306.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione is sourced from PubChem (CID 139587163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).