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

C20H28O4 — CID 24970509

IUPAC(5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
SMILESC/C1=C\CC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1=O
InChIInChI=1S/C20H28O4/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/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3/b14-7+/t13-,17-,19-/m1/s1
InChIKeyCEQROOCLRKQPND-XHCDGEASSA-N
MW332.44 g/mol
LogP3.80
Rot. Bonds1

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

(5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione (PubChem CID 24970509) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione.

Molecular Properties

Compound Name(5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
PubChem CID24970509
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
SMILESC/C1=C\CC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1=O
InChIInChI=1S/C20H28O4/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/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3/b14-7+/t13-,17-,19-/m1/s1
InChIKeyCEQROOCLRKQPND-XHCDGEASSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The IUPAC name of (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione (CID 24970509) is (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione.
What is the SMILES notation for (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The canonical SMILES for (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione is C/C1=C\CC[C@@H](C)CC(=O)CC2=C[C@@H](OC2=O)[C@@H](C(C)C)CC1=O.
What is the InChIKey of (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
The InChIKey is CEQROOCLRKQPND-XHCDGEASSA-N. The full InChI is InChI=1S/C20H28O4/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/h7,10,12-13,17,19H,5-6,8-9,11H2,1-4H3/b14-7+/t13-,17-,19-/m1/s1.
What are the key properties of (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione?
(5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione has a molecular weight of 332.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8E,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione is sourced from PubChem (CID 24970509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).