(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate

C19H28O4 — CID 91111208

IUPAC(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCC(C)CC1(C(=O)OCC2CC3CC2C2C(=O)OCC32)CC1C
InChIInChI=1S/C19H28O4/c1-10(2)6-19(7-11(19)3)18(21)23-8-13-4-12-5-14(13)16-15(12)9-22-17(16)20/h10-16H,4-9H2,1-3H3
InChIKeyPARAATZMQCLXCD-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.05
Rot. Bonds5

About (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate

(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate (PubChem CID 91111208) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
PubChem CID91111208
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCC(C)CC1(C(=O)OCC2CC3CC2C2C(=O)OCC32)CC1C
InChIInChI=1S/C19H28O4/c1-10(2)6-19(7-11(19)3)18(21)23-8-13-4-12-5-14(13)16-15(12)9-22-17(16)20/h10-16H,4-9H2,1-3H3
InChIKeyPARAATZMQCLXCD-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl tricyclo[3.2.1.02,4]octane-2,4-dicarboxylate
CID 372438
Tert-butyl 8-(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 101166647
2-Methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 252442
methyl (3aS,3bR,6aR,7aS)-1-oxospiro[3a,4,6,6a,7,7a-hexahydro-3H-pentaleno[1,2-c]furan-5,1'-cyclopropane]-3b-carboxylate
CID 10753180
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
Dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678190
Methyl 5-[2,5-dioxo-4-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)oxolan-3-yl]-2,2-dimethylpentanoate
CID 20680047
(3,3-Dimethyl-5-oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736074
(5-Oxooxolan-2-yl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20736081
2,2,3-Trimethylspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2'-one
CID 21339973
8,9-Dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21344449
3,5-Diethylspiro[4-oxatricyclo[5.2.1.02,6]decane-8,3'-oxolane]-2'-one
CID 21351521

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate (CID 91111208) is (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate is CC(C)CC1(C(=O)OCC2CC3CC2C2C(=O)OCC32)CC1C.
What is the InChIKey of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate?
The InChIKey is PARAATZMQCLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-10(2)6-19(7-11(19)3)18(21)23-8-13-4-12-5-14(13)16-15(12)9-22-17(16)20/h10-16H,4-9H2,1-3H3.
What are the key properties of (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate?
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)methyl 2-methyl-1-(2-methylpropyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91111208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).