(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H32O8 — CID 59372776

IUPAC(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)CCCC1
InChIInChI=1S/C24H32O8/c1-12(2)21(26)29-10-7-16(25)30-19-15-11-14-17(22(27)31-20(14)19)18(15)23(28)32-24(13(3)4)8-5-6-9-24/h13-15,17-20H,1,5-11H2,2-4H3
InChIKeyQHTCRRLLXLEDSR-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.73
Rot. Bonds8

About (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 59372776) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID59372776
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)CCCC1
InChIInChI=1S/C24H32O8/c1-12(2)21(26)29-10-7-16(25)30-19-15-11-14-17(22(27)31-20(14)19)18(15)23(28)32-24(13(3)4)8-5-6-9-24/h13-15,17-20H,1,5-11H2,2-4H3
InChIKeyQHTCRRLLXLEDSR-UHFFFAOYSA-N
XLogP2.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

(1-propan-2-ylcyclopentyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372759
(1-tert-butylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372770
(1-propan-2-ylcyclohexyl) 2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 169076978
methyl 2-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 126682089
(1-propan-2-ylcyclopentyl) 2-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167594993
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
9-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylic acid
CID 88976206
(1-methylcyclopentyl) 2-[2-[[2-[[7-methyl-4-(1-methylcyclopentyl)oxycarbonyl-3-oxo-2-oxabicyclo[3.2.1]octan-8-yl]oxy]-2-oxoethyl]disulfanyl]acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 138520018
3-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluoropropane-1-sulfonate
CID 154598386
methyl 2-[2-(1-hydroxy-2-methylprop-2-enoxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 155399769
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610

Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 59372776) is (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OCCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C(C)C)CCCC1.
What is the InChIKey of (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QHTCRRLLXLEDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-12(2)21(26)29-10-7-16(25)30-19-15-11-14-17(22(27)31-20(14)19)18(15)23(28)32-24(13(3)4)8-5-6-9-24/h13-15,17-20H,1,5-11H2,2-4H3.
What are the key properties of (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylcyclopentyl) 2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 59372776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).