2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate

C27H28O6 — CID 126537122

IUPAC2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(CC)(CCc1cc2oc1cc2C(C)(C)OC(=O)C(=C)C)c1cc2ccc1o2
InChIInChI=1S/C27H28O6/c1-7-24(28)32-27(8-2,20-14-18-9-10-21(20)30-18)12-11-17-13-23-19(15-22(17)31-23)26(5,6)33-25(29)16(3)4/h7,9-10,13-15H,1,3,8,11-12H2,2,4-6H3
InChIKeyWYUMMVZKXOJRMV-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.38
Rot. Bonds10

About 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate

2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate (PubChem CID 126537122) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate
PubChem CID126537122
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(CC)(CCc1cc2oc1cc2C(C)(C)OC(=O)C(=C)C)c1cc2ccc1o2
InChIInChI=1S/C27H28O6/c1-7-24(28)32-27(8-2,20-14-18-9-10-21(20)30-18)12-11-17-13-23-19(15-22(17)31-23)26(5,6)33-25(29)16(3)4/h7,9-10,13-15H,1,3,8,11-12H2,2,4-6H3
InChIKeyWYUMMVZKXOJRMV-UHFFFAOYSA-N
XLogP6.38
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 126760815
7-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)heptyl 2-methylprop-2-enoate
CID 163959743
3-(furan-3-yl)pentan-3-yl prop-2-enoate
CID 118262914
3-phenylpentan-3-yl prop-2-enoate
CID 22709184
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 158653952
(2-methyl-1-methylsulfanylbutan-2-yl) 2-methylprop-2-enoate
CID 20643704
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
(2,6-dimethyl-6-prop-2-enoyloxyheptan-2-yl) prop-2-enoate
CID 131723135
(2,7-dimethyl-7-prop-2-enoyloxyoctan-2-yl) prop-2-enoate
CID 131723132
2-(furan-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 58734392
1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl prop-2-enoate
CID 163701901
4-prop-2-enoyloxyoctan-4-yl 2-methylprop-2-enoate
CID 141057446

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate (CID 126537122) is 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate is C=CC(=O)OC(CC)(CCc1cc2oc1cc2C(C)(C)OC(=O)C(=C)C)c1cc2ccc1o2.
What is the InChIKey of 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is WYUMMVZKXOJRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-7-24(28)32-27(8-2,20-14-18-9-10-21(20)30-18)12-11-17-13-23-19(15-22(17)31-23)26(5,6)33-25(29)16(3)4/h7,9-10,13-15H,1,3,8,11-12H2,2,4-6H3.
What are the key properties of 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate?
2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)-3-prop-2-enoyloxypentyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 126537122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).