diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate

C19H22O6 — CID 98392308

IUPACdiethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(O)=C(C(=O)OCC)[C@H]2[C@@H]1[C@H]3[C@H]42
InChIInChI=1S/C19H22O6/c1-3-24-18(22)14-12-8-6-5-7-9(8)13(12)15(19(23)25-4-2)17(21)11(7)10(6)16(14)20/h6-13,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-,12+,13-/m0/s1
InChIKeyGDMNLDOPKZZEJL-VXWTXJKASA-N
MW346.38 g/mol
LogP2.12
Rot. Bonds4

About diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate

diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate (PubChem CID 98392308) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
PubChem CID98392308
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namediethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(O)=C(C(=O)OCC)[C@H]2[C@@H]1[C@H]3[C@H]42
InChIInChI=1S/C19H22O6/c1-3-24-18(22)14-12-8-6-5-7-9(8)13(12)15(19(23)25-4-2)17(21)11(7)10(6)16(14)20/h6-13,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-,12+,13-/m0/s1
InChIKeyGDMNLDOPKZZEJL-VXWTXJKASA-N
XLogP2.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate with MolForge

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Related Compounds

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CID 102419117
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate?
The IUPAC name of diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate (CID 98392308) is diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate?
The canonical SMILES for diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate is CCOC(=O)C1=C(O)[C@H]2[C@H]3C[C@@H]4[C@@H]2C(O)=C(C(=O)OCC)[C@H]2[C@@H]1[C@H]3[C@H]42.
What is the InChIKey of diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate?
The InChIKey is GDMNLDOPKZZEJL-VXWTXJKASA-N. The full InChI is InChI=1S/C19H22O6/c1-3-24-18(22)14-12-8-6-5-7-9(8)13(12)15(19(23)25-4-2)17(21)11(7)10(6)16(14)20/h6-13,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,10-,11-,12+,13-/m0/s1.
What are the key properties of diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate?
diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate is sourced from PubChem (CID 98392308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).