(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

IUPAC(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
SMILESC=C(C)[C@@H]1C[C@@H](OC(C)C)/C(C)=C/CCC2=C[C@@H]1OC2=O
InChIInChI=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
InChIKeyYARAFBJSHLYXTK-KEMPTUOKSA-N
MW290.40 g/mol
LogP3.95
Rot. Bonds3

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 CID155553821
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
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
SMILESC=C(C)[C@@H]1C[C@@H](OC(C)C)/C(C)=C/CCC2=C[C@@H]1OC2=O
InChIInChI=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
InChIKeyYARAFBJSHLYXTK-KEMPTUOKSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).