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

C20H30O3 — CID 162851998

IUPAC(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
SMILESC/C1=C\CC[C@H](C)CC(=O)CC2=C[C@H](OC2=O)[C@@H](C(C)C)CC1
InChIInChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,18-19H,5,7-11H2,1-4H3/b14-6+/t15-,18+,19-/m0/s1
InChIKeyRNHBMSIUCQRLPS-PXOVTVAASA-N
MW318.46 g/mol
LogP4.62
Rot. Bonds1

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

(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione (PubChem CID 162851998) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione.

Molecular Properties

Compound Name(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
PubChem CID162851998
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
SMILESC/C1=C\CC[C@H](C)CC(=O)CC2=C[C@H](OC2=O)[C@@H](C(C)C)CC1
InChIInChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,18-19H,5,7-11H2,1-4H3/b14-6+/t15-,18+,19-/m0/s1
InChIKeyRNHBMSIUCQRLPS-PXOVTVAASA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione?
The IUPAC name of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione (CID 162851998) is (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione.
What is the SMILES notation for (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione?
The canonical SMILES for (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione is C/C1=C\CC[C@H](C)CC(=O)CC2=C[C@H](OC2=O)[C@@H](C(C)C)CC1.
What is the InChIKey of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione?
The InChIKey is RNHBMSIUCQRLPS-PXOVTVAASA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)18-9-8-14(3)6-5-7-15(4)10-17(21)11-16-12-19(18)23-20(16)22/h6,12-13,15,18-19H,5,7-11H2,1-4H3/b14-6+/t15-,18+,19-/m0/s1.
What are the key properties of (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione?
(5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione has a molecular weight of 318.46 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8E,12R,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione is sourced from PubChem (CID 162851998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).