1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate

C26H20O3 — CID 176884513

IUPAC1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1cc2ccccc2c2c1oc1c3ccccc3ccc12
InChIInChI=1S/C26H20O3/c1-15(2)26(27)28-16(3)22-14-18-9-5-6-10-19(18)23-21-13-12-17-8-4-7-11-20(17)24(21)29-25(22)23/h4-14,16H,1H2,2-3H3
InChIKeyWWNCPINTUTZRFN-UHFFFAOYSA-N
MW380.44 g/mol
LogP7.07
Rot. Bonds3

About 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate

1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate (PubChem CID 176884513) has the molecular formula C26H20O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate
PubChem CID176884513
Molecular FormulaC26H20O3
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Name1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1cc2ccccc2c2c1oc1c3ccccc3ccc12
InChIInChI=1S/C26H20O3/c1-15(2)26(27)28-16(3)22-14-18-9-5-6-10-19(18)23-21-13-12-17-8-4-7-11-20(17)24(21)29-25(22)23/h4-14,16H,1H2,2-3H3
InChIKeyWWNCPINTUTZRFN-UHFFFAOYSA-N
XLogP7.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate (CID 176884513) is 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1cc2ccccc2c2c1oc1c3ccccc3ccc12.
What is the InChIKey of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is WWNCPINTUTZRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O3/c1-15(2)26(27)28-16(3)22-14-18-9-5-6-10-19(18)23-21-13-12-17-8-4-7-11-20(17)24(21)29-25(22)23/h4-14,16H,1H2,2-3H3.
What are the key properties of 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate?
1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 176884513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).