(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione

C23H30O7 — CID 86584077

IUPAC(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1.O=C1C=CC(=O)O1
InChIInChI=1S/C19H28O4.C4H2O3/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14;5-3-1-2-4(6)7-3/h6-7,14-17H,3-5,8-12H2,1-2H3;1-2H
InChIKeyKCRXPDAAJOZDGI-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.41
Rot. Bonds6

About (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione

(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione (PubChem CID 86584077) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione
PubChem CID86584077
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione
SMILESCCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1.O=C1C=CC(=O)O1
InChIInChI=1S/C19H28O4.C4H2O3/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14;5-3-1-2-4(6)7-3/h6-7,14-17H,3-5,8-12H2,1-2H3;1-2H
InChIKeyKCRXPDAAJOZDGI-UHFFFAOYSA-N
XLogP3.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclopentanecarboxylate
CID 18684317
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-iodoacetyl)oxypropanoic acid
CID 159487796
[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] cyclohexanecarboxylate
CID 15508717
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366
2-(2-bicyclo[2.2.1]hept-5-enyl)-2-(3-ethyloxetan-3-yl)acetic acid
CID 68540334
1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]cyclopentan-1-ol
CID 65107627
1-O-[2-[1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-oxoethyl] 9-O-(1-ethylcyclopentyl) 3-O-(3-hydroxy-1-adamantyl) 7-O-(2-methyl-2-adamantyl) 5-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9-hexamethyl-10-(3-methyl-2-bicyclo[2.2.1]heptanyl)decane-1,3,5,7,9-pentacarboxylate
CID 90273532
(2-ethyl-1-bicyclo[2.2.1]heptanyl) 3-acetyloxy-4-(2-bicyclo[2.2.1]hept-5-enyl)butanoate
CID 68741868
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
CID 86688864
bicyclo[2.2.1]hept-2-ene;[2-(cyanomethyl)-2-adamantyl] 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;furan-2,5-dione;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 160881307
1-[2-[2-(1-ethylcyclopentyl)oxycarbonyl-4,6-diiodophenoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172518231
tert-butyl 3-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
CID 18684347

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione?
The IUPAC name of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione (CID 86584077) is (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione.
What is the SMILES notation for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione?
The canonical SMILES for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione is CCC1(OC(=O)CC(OC(C)=O)C2CC3C=CC2C3)CCCC1.O=C1C=CC(=O)O1.
What is the InChIKey of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione?
The InChIKey is KCRXPDAAJOZDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.C4H2O3/c1-3-19(8-4-5-9-19)23-18(21)12-17(22-13(2)20)16-11-14-6-7-15(16)10-14;5-3-1-2-4(6)7-3/h6-7,14-17H,3-5,8-12H2,1-2H3;1-2H.
What are the key properties of (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione?
(1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione has a molecular weight of 418.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate;furan-2,5-dione is sourced from PubChem (CID 86584077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).