(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

C17H24O3 — CID 155551794

IUPAC(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OCC)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C17H24O3/c1-5-19-15-9-7-13-10-16(20-17(13)18)14(11(2)3)8-6-12(15)4/h6,10,14-16H,2,5,7-9H2,1,3-4H3/b12-6+/t14-,15+,16-/m0/s1
InChIKeyWXPCQEWRZMADBQ-UWRPEMOASA-N
MW276.38 g/mol
LogP3.57
Rot. Bonds3

About (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one

(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one (PubChem CID 155551794) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one.

Molecular Properties

Compound Name(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
PubChem CID155551794
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
SMILESC=C(C)[C@@H]1C/C=C(\C)[C@H](OCC)CCC2=C[C@@H]1OC2=O
InChIInChI=1S/C17H24O3/c1-5-19-15-9-7-13-10-16(20-17(13)18)14(11(2)3)8-6-12(15)4/h6,10,14-16H,2,5,7-9H2,1,3-4H3/b12-6+/t14-,15+,16-/m0/s1
InChIKeyWXPCQEWRZMADBQ-UWRPEMOASA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The IUPAC name of (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one (CID 155551794) is (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one.
What is the SMILES notation for (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The canonical SMILES for (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one is C=C(C)[C@@H]1C/C=C(\C)[C@H](OCC)CCC2=C[C@@H]1OC2=O.
What is the InChIKey of (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
The InChIKey is WXPCQEWRZMADBQ-UWRPEMOASA-N. The full InChI is InChI=1S/C17H24O3/c1-5-19-15-9-7-13-10-16(20-17(13)18)14(11(2)3)8-6-12(15)4/h6,10,14-16H,2,5,7-9H2,1,3-4H3/b12-6+/t14-,15+,16-/m0/s1.
What are the key properties of (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one?
(4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one has a molecular weight of 276.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5E,8S,9S)-4-ethoxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one is sourced from PubChem (CID 155551794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).