12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate

C25H24O4 — CID 155666359

IUPAC12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)Oc1ccc2c3c(ccc2c2cccc1-2)OCO3
InChIInChI=1S/C25H24O4/c1-2-3-4-5-6-7-8-12-24(26)29-22-15-14-21-19(18-10-9-11-20(18)22)13-16-23-25(21)28-17-27-23/h6-16H,2-5,17H2,1H3/b7-6+,12-8+
InChIKeyKGXJOBWBZOIFKL-ZYUHXDNHSA-N
MW388.46 g/mol
LogP6.27
Rot. Bonds7

About 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate

12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate (PubChem CID 155666359) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate.

Molecular Properties

Compound Name12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate
PubChem CID155666359
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate
SMILESCCCCC/C=C/C=C/C(=O)Oc1ccc2c3c(ccc2c2cccc1-2)OCO3
InChIInChI=1S/C25H24O4/c1-2-3-4-5-6-7-8-12-24(26)29-22-15-14-21-19(18-10-9-11-20(18)22)13-16-23-25(21)28-17-27-23/h6-16H,2-5,17H2,1H3/b7-6+,12-8+
InChIKeyKGXJOBWBZOIFKL-ZYUHXDNHSA-N
XLogP6.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate?
The IUPAC name of 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate (CID 155666359) is 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate.
What is the SMILES notation for 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate?
The canonical SMILES for 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate is CCCCC/C=C/C=C/C(=O)Oc1ccc2c3c(ccc2c2cccc1-2)OCO3.
What is the InChIKey of 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate?
The InChIKey is KGXJOBWBZOIFKL-ZYUHXDNHSA-N. The full InChI is InChI=1S/C25H24O4/c1-2-3-4-5-6-7-8-12-24(26)29-22-15-14-21-19(18-10-9-11-20(18)22)13-16-23-25(21)28-17-27-23/h6-16H,2-5,17H2,1H3/b7-6+,12-8+.
What are the key properties of 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate?
12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate has a molecular weight of 388.46 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-dioxatetracyclo[8.7.0.02,6.011,15]heptadeca-1,3,5,7,9,11(15),16-heptaen-7-yl (2E,4E)-deca-2,4-dienoate is sourced from PubChem (CID 155666359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).