[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate

C17H22O3 — CID 91748793

IUPAC[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
SMILESCC(=O)OC1/C=C(\C)Cc2occ(C)c2C/C=C(\C)C1
InChIInChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3/b11-5+,12-8+
InChIKeyVIAGREYUICSQGX-QAZZFAKDSA-N
MW274.36 g/mol
LogP3.90
Rot. Bonds1

About [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate

[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate (PubChem CID 91748793) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
PubChem CID91748793
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate
SMILESCC(=O)OC1/C=C(\C)Cc2occ(C)c2C/C=C(\C)C1
InChIInChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3/b11-5+,12-8+
InChIKeyVIAGREYUICSQGX-QAZZFAKDSA-N
XLogP3.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate with MolForge

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Related Compounds

(5E,8S,9Z)-8-methoxy-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
CID 163194266
[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
CID 162919802
[(5R,6R,8R)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 154792773
(8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl) acetate
CID 85296271
[(5S,6S,8S,9Z)-8-methoxy-3,6,10-trimethyl-4-oxo-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-5-yl] acetate
CID 163189635
[(8R)-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-8-yl] acetate
CID 91748551
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
[(4aS,8R,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl] acetate
CID 15379133
3-methyl-5,7-dihydro-4H-1-benzofuran-6-one
CID 71326738
[(3aR,4R,6Z,10Z,12R,14Z,15aR)-4-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 6439015
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458

Frequently Asked Questions

What is the IUPAC name of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate?
The IUPAC name of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate (CID 91748793) is [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate?
The canonical SMILES for [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate is CC(=O)OC1/C=C(\C)Cc2occ(C)c2C/C=C(\C)C1.
What is the InChIKey of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate?
The InChIKey is VIAGREYUICSQGX-QAZZFAKDSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-5-6-16-13(3)10-19-17(16)9-12(2)8-15(7-11)20-14(4)18/h5,8,10,15H,6-7,9H2,1-4H3/b11-5+,12-8+.
What are the key properties of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate?
[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-8-yl] acetate is sourced from PubChem (CID 91748793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).