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

C20H30O3 — CID 11551472

IUPAC(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
SMILESC/C1=C/CCC(C)CC(=O)CC2=C[C@H](OC2=O)C(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-WASYTALLSA-N
MW318.46 g/mol
LogP4.62
Rot. Bonds1

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

(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione (PubChem CID 11551472) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (8Z,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(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
PubChem CID11551472
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
SMILESC/C1=C/CCC(C)CC(=O)CC2=C[C@H](OC2=O)C(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-WASYTALLSA-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'}

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Related Compounds

5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
CID 74376491
[(5S,8Z,11S,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 177461921
(4Z,8Z,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 102394817
(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 162958131
3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
CID 72739214
(4Z,8Z,12S,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 10041594
1,5-dimethylcyclohexene
CID 520362
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
3a,6,10-trimethyl-1-propan-2-yl-3,5,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-2,4-dione
CID 72740040
(2E,6E,10E)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 13255921
(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
CID 167538122
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874

Frequently Asked Questions

What is the IUPAC name of (8Z,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 (8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione (CID 11551472) is (8Z,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 (8Z,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 (8Z,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/CCC(C)CC(=O)CC2=C[C@H](OC2=O)C(C(C)C)CC1.
What is the InChIKey of (8Z,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-WASYTALLSA-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 (8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione?
(8Z,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 (8Z,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 11551472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).