(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione

C20H26O4 — CID 24970506

IUPAC(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione
SMILESC/C1=C/C/C=C(\C)C(=O)C[C@H](C(C)C)[C@H]2C=C(CC(=O)C1)C(=O)O2
InChIInChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1
InChIKeyXYKVOCNWMFQQKL-NZBROFJPSA-N
MW330.42 g/mol
LogP3.72
Rot. Bonds1

About (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione

(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione (PubChem CID 24970506) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione.

Molecular Properties

Compound Name(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione
PubChem CID24970506
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione
SMILESC/C1=C/C/C=C(\C)C(=O)C[C@H](C(C)C)[C@H]2C=C(CC(=O)C1)C(=O)O2
InChIInChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1
InChIKeyXYKVOCNWMFQQKL-NZBROFJPSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione?
The IUPAC name of (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione (CID 24970506) is (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione.
What is the SMILES notation for (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione?
The canonical SMILES for (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione is C/C1=C/C/C=C(\C)C(=O)C[C@H](C(C)C)[C@H]2C=C(CC(=O)C1)C(=O)O2.
What is the InChIKey of (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione?
The InChIKey is XYKVOCNWMFQQKL-NZBROFJPSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h6-7,10,12,17,19H,5,8-9,11H2,1-4H3/b13-6-,14-7+/t17-,19-/m1/s1.
What are the key properties of (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione?
(5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione has a molecular weight of 330.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,8-triene-3,10,15-trione is sourced from PubChem (CID 24970506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).