diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate

C18H20O6 — CID 134922432

IUPACdiethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
SMILESCCOC(=O)[C@@]12[C@@H]3C(=O)C[C@H]4[C@@H]3[C@@H]3[C@@H](C(=O)C[C@@H]31)[C@]42C(=O)OCC
InChIInChI=1S/C18H20O6/c1-3-23-15(21)17-7-5-10(20)14-11(7)12-8(6-9(19)13(12)17)18(14,17)16(22)24-4-2/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,11+,12+,13+,14+,17-,18-/m0/s1
InChIKeyWTOCBMGBVZRTNM-XFYVIKRMSA-N
MW332.35 g/mol
LogP0.77
Rot. Bonds4

About diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate

diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate (PubChem CID 134922432) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
PubChem CID134922432
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namediethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
SMILESCCOC(=O)[C@@]12[C@@H]3C(=O)C[C@H]4[C@@H]3[C@@H]3[C@@H](C(=O)C[C@@H]31)[C@]42C(=O)OCC
InChIInChI=1S/C18H20O6/c1-3-23-15(21)17-7-5-10(20)14-11(7)12-8(6-9(19)13(12)17)18(14,17)16(22)24-4-2/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,11+,12+,13+,14+,17-,18-/m0/s1
InChIKeyWTOCBMGBVZRTNM-XFYVIKRMSA-N
XLogP0.77
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate (CID 134922432) is diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate is CCOC(=O)[C@@]12[C@@H]3C(=O)C[C@H]4[C@@H]3[C@@H]3[C@@H](C(=O)C[C@@H]31)[C@]42C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
The InChIKey is WTOCBMGBVZRTNM-XFYVIKRMSA-N. The full InChI is InChI=1S/C18H20O6/c1-3-23-15(21)17-7-5-10(20)14-11(7)12-8(6-9(19)13(12)17)18(14,17)16(22)24-4-2/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,11+,12+,13+,14+,17-,18-/m0/s1.
What are the key properties of diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate?
diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4R,7S,8R,9R,10S)-5,12-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate is sourced from PubChem (CID 134922432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).