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-9-yl)ethyl prop-2-enoate

C25H18O3 — CID 176884512

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-9-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1cc2oc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C25H18O3/c1-3-23(26)27-15(2)21-14-22-24(19-11-7-6-10-18(19)21)20-13-12-16-8-4-5-9-17(16)25(20)28-22/h3-15H,1H2,2H3
InChIKeyAIMLPYVVXKIFTK-UHFFFAOYSA-N
MW366.42 g/mol
LogP6.68
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-9-yl)ethyl prop-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-9-yl)ethyl prop-2-enoate (PubChem CID 176884512) has the molecular formula C25H18O3 and a molecular weight of 366.42 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-9-yl)ethyl prop-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-9-yl)ethyl prop-2-enoate
PubChem CID176884512
Molecular FormulaC25H18O3
Molecular Weight366.42 g/mol
Exact Mass366.13
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-9-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OC(C)c1cc2oc3c4ccccc4ccc3c2c2ccccc12
InChIInChI=1S/C25H18O3/c1-3-23(26)27-15(2)21-14-22-24(19-11-7-6-10-18(19)21)20-13-12-16-8-4-5-9-17(16)25(20)28-22/h3-15H,1H2,2H3
InChIKeyAIMLPYVVXKIFTK-UHFFFAOYSA-N
XLogP6.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 56.68
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-9-yl)ethyl prop-2-enoate with MolForge

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Related Compounds

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
1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl prop-2-enoate
CID 163701901
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-9-yl)hexan-1-one
CID 176884532
1-phenylethyl prop-2-enoate
CID 175321764
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279
propan-2-yl 2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 175808055
[(1R)-1-naphthalen-2-ylbut-3-enyl] prop-2-enoate
CID 67366945
1-naphthalen-1-yloxybutyl prop-2-enoate
CID 70262024
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
CID 118070006
naphthalen-1-yl prop-2-enoate
CID 10192638
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 135208671

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-9-yl)ethyl prop-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-9-yl)ethyl prop-2-enoate (CID 176884512) 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-9-yl)ethyl prop-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-9-yl)ethyl prop-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-9-yl)ethyl prop-2-enoate is C=CC(=O)OC(C)c1cc2oc3c4ccccc4ccc3c2c2ccccc12.
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-9-yl)ethyl prop-2-enoate?
The InChIKey is AIMLPYVVXKIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3/c1-3-23(26)27-15(2)21-14-22-24(19-11-7-6-10-18(19)21)20-13-12-16-8-4-5-9-17(16)25(20)28-22/h3-15H,1H2,2H3.
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-9-yl)ethyl prop-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-9-yl)ethyl prop-2-enoate has a molecular weight of 366.42 g/mol, XLogP of 6.68, 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-9-yl)ethyl prop-2-enoate is sourced from PubChem (CID 176884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).