(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

C20H30O2 — CID 23624834

IUPAC(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
SMILESC/C1=C\CCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H30O2/c1-14(2)18-12-11-16(4)8-5-7-15(3)9-6-10-17-13-19(18)22-20(17)21/h8-9,13-14,18-19H,5-7,10-12H2,1-4H3/b15-9+,16-8+/t18-,19+/m0/s1
InChIKeyPFARKZSZUSTYKQ-JBFVKFSPSA-N
MW302.46 g/mol
LogP5.36
Rot. Bonds1

About (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one (PubChem CID 23624834) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one.

Molecular Properties

Compound Name(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
PubChem CID23624834
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
SMILESC/C1=C\CCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H30O2/c1-14(2)18-12-11-16(4)8-5-7-15(3)9-6-10-17-13-19(18)22-20(17)21/h8-9,13-14,18-19H,5-7,10-12H2,1-4H3/b15-9+,16-8+/t18-,19+/m0/s1
InChIKeyPFARKZSZUSTYKQ-JBFVKFSPSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The IUPAC name of (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one (CID 23624834) is (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one.
What is the SMILES notation for (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The canonical SMILES for (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one is C/C1=C\CCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
The InChIKey is PFARKZSZUSTYKQ-JBFVKFSPSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)18-12-11-16(4)8-5-7-15(3)9-6-10-17-13-19(18)22-20(17)21/h8-9,13-14,18-19H,5-7,10-12H2,1-4H3/b15-9+,16-8+/t18-,19+/m0/s1.
What are the key properties of (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one?
(4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one has a molecular weight of 302.46 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one is sourced from PubChem (CID 23624834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).