diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

C18H24O5 — CID 139115708

IUPACdiethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C(=C(C)C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C18H24O5/c1-5-21-15(19)17(16(20)22-6-2)9-12-14(11(3)4)13-7-8-18(12,10-17)23-13/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-,18-/m0/s1
InChIKeyIEXWRPDCEYLMRA-LXIYXOSZSA-N
MW320.39 g/mol
LogP2.55
Rot. Bonds4

About diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate

diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (PubChem CID 139115708) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
PubChem CID139115708
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Namediethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@H]2C(=C(C)C)[C@@H]3C=C[C@@]2(C1)O3
InChIInChI=1S/C18H24O5/c1-5-21-15(19)17(16(20)22-6-2)9-12-14(11(3)4)13-7-8-18(12,10-17)23-13/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-,18-/m0/s1
InChIKeyIEXWRPDCEYLMRA-LXIYXOSZSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Havellockate
CID 162882171
(1S,5S,8R,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadeca-2,13-diene-9-carboxylic acid
CID 25058131
(3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo-3H-3a,6-epoxyisobenzofuran-7-carboxylate
CID 11108279
dimethyl (1R,2R,8R)-1-methyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 11957799
(5aS,6R,8aR,8bS)-4,6,8b-trimethyl-1,7,8,8b-tetrahydro-8a,5a-(epoxyethano)cyclopenta[b]furo[3,4-d]pyran-3,10(6H)-dione
CID 91758437
dimethyl (1R,2R,8S)-1-methyl-11-oxatricyclo[6.2.1.02,6]undec-6-ene-4,4-dicarboxylate
CID 101409336
diethyl (1R,5S,8S)-7-methyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286659
diethyl (1R,5S,8S)-7-tert-butyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene-3,3-dicarboxylate
CID 102286662
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 134979591
dimethyl (3S)-3-[(2S)-5-ethenyl-2-methyloxolan-2-yl]-4-methylidenecyclopentane-1,1-dicarboxylate
CID 135006372

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The IUPAC name of diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate (CID 139115708) is diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl (1R,5S,7S)-6-propan-2-ylidene-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(C)C)[C@@H]3C=C[C@@]2(C1)O3.
What is the InChIKey of diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
The InChIKey is IEXWRPDCEYLMRA-LXIYXOSZSA-N. The full InChI is InChI=1S/C18H24O5/c1-5-21-15(19)17(16(20)22-6-2)9-12-14(11(3)4)13-7-8-18(12,10-17)23-13/h7-8,12-13H,5-6,9-10H2,1-4H3/t12-,13-,18-/m0/s1.
What are the key properties of diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate?
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate is sourced from PubChem (CID 139115708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).