diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate

C22H28O4 — CID 102419117

IUPACdiethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2C3C4[C@H]2[C@@H]2[C@H]1[C@H]3C(CC)=C(CC)[C@H]42
InChIInChI=1S/C22H28O4/c1-5-9-10(6-2)12-14-13-11(9)15-16(12)19(21(23)25-7-3)20(18(14)17(13)15)22(24)26-8-4/h11-18H,5-8H2,1-4H3/t11-,12+,13?,14?,15+,16-,17+,18+/m1/s1
InChIKeySGQZMJYBFJVBFZ-CSWGMETMSA-N
MW356.46 g/mol
LogP3.52
Rot. Bonds6

About diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate

diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate (PubChem CID 102419117) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate
PubChem CID102419117
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namediethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@H]2C3C4[C@H]2[C@@H]2[C@H]1[C@H]3C(CC)=C(CC)[C@H]42
InChIInChI=1S/C22H28O4/c1-5-9-10(6-2)12-14-13-11(9)15-16(12)19(21(23)25-7-3)20(18(14)17(13)15)22(24)26-8-4/h11-18H,5-8H2,1-4H3/t11-,12+,13?,14?,15+,16-,17+,18+/m1/s1
InChIKeySGQZMJYBFJVBFZ-CSWGMETMSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate with MolForge

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Related Compounds

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CID 98392308
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate?
The IUPAC name of diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate (CID 102419117) is diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate?
The canonical SMILES for diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@H]2C3C4[C@H]2[C@@H]2[C@H]1[C@H]3C(CC)=C(CC)[C@H]42.
What is the InChIKey of diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate?
The InChIKey is SGQZMJYBFJVBFZ-CSWGMETMSA-N. The full InChI is InChI=1S/C22H28O4/c1-5-9-10(6-2)12-14-13-11(9)15-16(12)19(21(23)25-7-3)20(18(14)17(13)15)22(24)26-8-4/h11-18H,5-8H2,1-4H3/t11-,12+,13?,14?,15+,16-,17+,18+/m1/s1.
What are the key properties of diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate?
diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate is sourced from PubChem (CID 102419117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).