prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate

C28H32O5 — CID 162705724

IUPACprop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate
SMILESC=CCOC(=O)CCCCC(=O)CCC12C=CC(O1)C1C(=C)C(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C28H32O5/c1-3-17-32-24(30)12-8-7-11-21(29)13-15-28-16-14-23(33-28)25-19(2)22(27(31)26(25)28)18-20-9-5-4-6-10-20/h3-6,9-10,14,16,22-23,25-26H,1-2,7-8,11-13,15,17-18H2
InChIKeyKIYMNELBNKYMIL-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.56
Rot. Bonds12

About prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate

prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate (PubChem CID 162705724) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate.

Molecular Properties

Compound Nameprop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate
PubChem CID162705724
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Nameprop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate
SMILESC=CCOC(=O)CCCCC(=O)CCC12C=CC(O1)C1C(=C)C(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C28H32O5/c1-3-17-32-24(30)12-8-7-11-21(29)13-15-28-16-14-23(33-28)25-19(2)22(27(31)26(25)28)18-20-9-5-4-6-10-20/h3-6,9-10,14,16,22-23,25-26H,1-2,7-8,11-13,15,17-18H2
InChIKeyKIYMNELBNKYMIL-UHFFFAOYSA-N
XLogP4.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate with MolForge

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Related Compounds

N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
CID 155793776
benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
CID 146682031
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 6962812
tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
bis(3-phenylpropyl) hexanedioate
CID 59854363
5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
CID 89432107
(1S,2S,3R,4S,5R,6R)-1-benzyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112118

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate?
The IUPAC name of prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate (CID 162705724) is prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate.
What is the SMILES notation for prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate?
The canonical SMILES for prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate is C=CCOC(=O)CCCCC(=O)CCC12C=CC(O1)C1C(=C)C(Cc3ccccc3)C(=O)C12.
What is the InChIKey of prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate?
The InChIKey is KIYMNELBNKYMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O5/c1-3-17-32-24(30)12-8-7-11-21(29)13-15-28-16-14-23(33-28)25-19(2)22(27(31)26(25)28)18-20-9-5-4-6-10-20/h3-6,9-10,14,16,22-23,25-26H,1-2,7-8,11-13,15,17-18H2.
What are the key properties of prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate?
prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate has a molecular weight of 448.56 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate is sourced from PubChem (CID 162705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).