diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

C18H24O7 — CID 102031066

IUPACdiethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@@]2(O3)C1CC(=O)OC
InChIInChI=1S/C18H24O7/c1-4-23-15(20)17(16(21)24-5-2)10-11-8-12-6-7-18(11,25-12)13(17)9-14(19)22-3/h6-7,11-13H,4-5,8-10H2,1-3H3/t11-,12+,13?,18-/m0/s1
InChIKeyJRTOHAWMDAONAV-DVKJPYPNSA-N
MW352.38 g/mol
LogP1.40
Rot. Bonds6

About diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (PubChem CID 102031066) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
PubChem CID102031066
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Namediethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@@]2(O3)C1CC(=O)OC
InChIInChI=1S/C18H24O7/c1-4-23-15(20)17(16(21)24-5-2)10-11-8-12-6-7-18(11,25-12)13(17)9-14(19)22-3/h6-7,11-13H,4-5,8-10H2,1-3H3/t11-,12+,13?,18-/m0/s1
InChIKeyJRTOHAWMDAONAV-DVKJPYPNSA-N
XLogP1.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (CID 102031066) is diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2C[C@H]3C=C[C@@]2(O3)C1CC(=O)OC.
What is the InChIKey of diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The InChIKey is JRTOHAWMDAONAV-DVKJPYPNSA-N. The full InChI is InChI=1S/C18H24O7/c1-4-23-15(20)17(16(21)24-5-2)10-11-8-12-6-7-18(11,25-12)13(17)9-14(19)22-3/h6-7,11-13H,4-5,8-10H2,1-3H3/t11-,12+,13?,18-/m0/s1.
What are the key properties of diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate has a molecular weight of 352.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5R,7S)-2-(2-methoxy-2-oxoethyl)-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate is sourced from PubChem (CID 102031066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).