(4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one

C₁₈H₂₆O₃ — CID 155553821

About (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one

(4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one (PubChem CID 155553821) has the molecular formula C₁₈H₂₆O₃ and a molecular weight of 290.40 g/mol. Its IUPAC name is (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one.

Molecular Properties

• Compound Name: (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
• PubChem CID: 155553821
• Molecular Formula: C₁₈H₂₆O₃
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.19
• IUPAC Name: (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one
• SMILES: C=C(C)[C@@H]1C[C@@H](OC(C)C)/C(C)=C/CCC2=C[C@@H]1OC2=O
• InChI: InChI=1S/C18H26O3/c1-11(2)15-10-16(20-12(3)4)13(5)7-6-8-14-9-17(15)21-18(14)19/h7,9,12,15-17H,1,6,8,10H2,2-5H3/b13-7+/t15-,16+,17-/m0/s1
• InChIKey: YARAFBJSHLYXTK-KEMPTUOKSA-N
• XLogP: 3.95
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.40
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?

The IUPAC name of (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one (CID 155553821) is (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one.

What is the SMILES notation for (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?

The canonical SMILES for (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one is C=C(C)[C@@H]1C[C@@H](OC(C)C)/C(C)=C/CCC2=C[C@@H]1OC2=O.

What is the InChIKey of (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?

The InChIKey is YARAFBJSHLYXTK-KEMPTUOKSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)15-10-16(20-12(3)4)13(5)7-6-8-14-9-17(15)21-18(14)19/h7,9,12,15-17H,1,6,8,10H2,2-5H3/b13-7+/t15-,16+,17-/m0/s1.

What are the key properties of (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one?

(4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one has a molecular weight of 290.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6R,8S,9S)-5-methyl-6-propan-2-yloxy-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),4-dien-11-one is sourced from PubChem (CID 155553821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155553821 — identifiers, structure, computed properties (public domain)

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