[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate

C17H22O3 — CID 91748044

IUPAC[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate
SMILESCC(=O)Oc1oc2c(c1C)C/C=C(\C)CC/C=C(\C)C2
InChIInChI=1S/C17H22O3/c1-11-6-5-7-12(2)10-16-15(9-8-11)13(3)17(20-16)19-14(4)18/h7-8H,5-6,9-10H2,1-4H3/b11-8+,12-7+
InChIKeyDDIISBOPYNGSCV-NFLJZBCPSA-N
MW274.36 g/mol
LogP4.28
Rot. Bonds1

About [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate

[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate (PubChem CID 91748044) 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-2-yl] acetate.

Molecular Properties

Compound Name[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate
PubChem CID91748044
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-2-yl] acetate
SMILESCC(=O)Oc1oc2c(c1C)C/C=C(\C)CC/C=C(\C)C2
InChIInChI=1S/C17H22O3/c1-11-6-5-7-12(2)10-16-15(9-8-11)13(3)17(20-16)19-14(4)18/h7-8H,5-6,9-10H2,1-4H3/b11-8+,12-7+
InChIKeyDDIISBOPYNGSCV-NFLJZBCPSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate?
The IUPAC name of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate (CID 91748044) is [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate.
What is the SMILES notation for [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate?
The canonical SMILES for [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate is CC(=O)Oc1oc2c(c1C)C/C=C(\C)CC/C=C(\C)C2.
What is the InChIKey of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate?
The InChIKey is DDIISBOPYNGSCV-NFLJZBCPSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-6-5-7-12(2)10-16-15(9-8-11)13(3)17(20-16)19-14(4)18/h7-8H,5-6,9-10H2,1-4H3/b11-8+,12-7+.
What are the key properties of [(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate?
[(5E,9E)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan-2-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 4.28, 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-2-yl] acetate is sourced from PubChem (CID 91748044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).