CID 117069744

C23H26O6 — CID 117069744

IUPAC—
SMILESCOC(=O)C12CC3(C(=O)OC)C4CC5(CCC5=O)C1C4C1C2CC2(CCC2=O)C13
InChIInChI=1S/C23H26O6/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(20)24)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(21)25/h10-11,14-17H,3-9H2,1-2H3
InChIKeyQZNJWIXIRVWASA-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.94
Rot. Bonds2

About CID 117069744

CID 117069744 (PubChem CID 117069744) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol.

Molecular Properties

Compound NameCID 117069744
PubChem CID117069744
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name—
SMILESCOC(=O)C12CC3(C(=O)OC)C4CC5(CCC5=O)C1C4C1C2CC2(CCC2=O)C13
InChIInChI=1S/C23H26O6/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(20)24)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(21)25/h10-11,14-17H,3-9H2,1-2H3
InChIKeyQZNJWIXIRVWASA-UHFFFAOYSA-N
XLogP1.94
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 125035644
CID 125035644
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
dimethyl (1R,2S,3R,4S,5R,6S,10R,11R,12R,13S,14R,15S)-7,18-dioxo-19,20-dioxanonacyclo[13.3.1.16,10.01,15.02,12.03,14.04,11.05,13.06,10]icosane-12,13-dicarboxylate
CID 124921773
dimethyl (1S,2R,3S,4R,5S,6S,10R,11R,12S,13R,14R,15R)-7,18-dioxo-19,20-dioxanonacyclo[13.3.1.16,10.01,15.02,12.03,14.04,11.05,13.06,10]icosane-12,13-dicarboxylate
CID 124921774
tetramethyl 4-oxocyclohexane-1,1,3,5-tetracarboxylate
CID 574938
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
CID 135777494
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
CID 11127492
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
dimethyl 4,4-diacetylcyclohexane-1,1-dicarboxylate
CID 71078652
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447

Frequently Asked Questions

What is the IUPAC name of CID 117069744?
The IUPAC name of CID 117069744 (CID 117069744) is not available.
What is the SMILES notation for CID 117069744?
The canonical SMILES for CID 117069744 is COC(=O)C12CC3(C(=O)OC)C4CC5(CCC5=O)C1C4C1C2CC2(CCC2=O)C13.
What is the InChIKey of CID 117069744?
The InChIKey is QZNJWIXIRVWASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-28-18(26)22-9-23(19(27)29-2)11-8-20(5-3-12(20)24)16(22)15(11)14-10(22)7-21(17(14)23)6-4-13(21)25/h10-11,14-17H,3-9H2,1-2H3.
What are the key properties of CID 117069744?
CID 117069744 has a molecular weight of 398.46 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 117069744 is sourced from PubChem (CID 117069744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).