dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate

C21H24O5 — CID 135028000

IUPACdimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2O[C@@]1(C)[C@H]1CCC(c3ccccc3)=C[C@@H]21
InChIInChI=1S/C21H24O5/c1-20-16-10-9-14(13-7-5-4-6-8-13)11-15(16)17(26-20)12-21(20,18(22)24-2)19(23)25-3/h4-8,11,15-17H,9-10,12H2,1-3H3/t15-,16+,17+,20+/m1/s1
InChIKeyDFAQXECBXLFDOS-YLAKUSLOSA-N
MW356.42 g/mol
LogP2.99
Rot. Bonds3

About dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate

dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate (PubChem CID 135028000) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate
PubChem CID135028000
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Namedimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@@H]2O[C@@]1(C)[C@H]1CCC(c3ccccc3)=C[C@@H]21
InChIInChI=1S/C21H24O5/c1-20-16-10-9-14(13-7-5-4-6-8-13)11-15(16)17(26-20)12-21(20,18(22)24-2)19(23)25-3/h4-8,11,15-17H,9-10,12H2,1-3H3/t15-,16+,17+,20+/m1/s1
InChIKeyDFAQXECBXLFDOS-YLAKUSLOSA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71745981
methyl (3-phenylcyclobut-2-en-1-yl) carbonate
CID 16656104
dimethyl 5-(4-methoxyphenyl)-1,2-diphenyl-4-oxaspiro[2.4]hept-1-ene-7,7-dicarboxylate
CID 122399786
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CID 100733384
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
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CID 167304350
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CID 175230851
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
dimethyl 4-(4-methoxyphenyl)-2-phenylcyclopent-2-ene-1,1-dicarboxylate
CID 154707286
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
tetramethyl (8aS,8bS)-4,5-diphenyl-1,3,6,8,8a,8b-hexahydro-as-indacene-2,2,7,7-tetracarboxylate
CID 135054695

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate (CID 135028000) is dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@@H]2O[C@@]1(C)[C@H]1CCC(c3ccccc3)=C[C@@H]21.
What is the InChIKey of dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate?
The InChIKey is DFAQXECBXLFDOS-YLAKUSLOSA-N. The full InChI is InChI=1S/C21H24O5/c1-20-16-10-9-14(13-7-5-4-6-8-13)11-15(16)17(26-20)12-21(20,18(22)24-2)19(23)25-3/h4-8,11,15-17H,9-10,12H2,1-3H3/t15-,16+,17+,20+/m1/s1.
What are the key properties of dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate?
dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,7S,8S)-8-methyl-4-phenyl-11-oxatricyclo[6.2.1.02,7]undec-3-ene-9,9-dicarboxylate is sourced from PubChem (CID 135028000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).