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

C22H20O8 — CID 124921774

IUPACdimethyl (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
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]([C@]1(C(=O)OC)[C@@H]4[C@]14O[C@]31CCC4=O)[C@]13CCC(=O)[C@]1(O3)[C@@H]52
InChIInChI=1S/C22H20O8/c1-27-15(25)19-11-9-10-12(18-6-4-7(23)21(18,30-18)13(10)19)20(19,16(26)28-2)14(9)22-8(24)3-5-17(11,22)29-22/h9-14H,3-6H2,1-2H3/t9-,10+,11-,12-,13-,14+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyOKIWCPAREPOUJH-RPOVONOLSA-N
MW412.39 g/mol
LogP-0.19
Rot. Bonds2

About 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

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 (PubChem CID 124921774) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID124921774
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]([C@]1(C(=O)OC)[C@@H]4[C@]14O[C@]31CCC4=O)[C@]13CCC(=O)[C@]1(O3)[C@@H]52
InChIInChI=1S/C22H20O8/c1-27-15(25)19-11-9-10-12(18-6-4-7(23)21(18,30-18)13(10)19)20(19,16(26)28-2)14(9)22-8(24)3-5-17(11,22)29-22/h9-14H,3-6H2,1-2H3/t9-,10+,11-,12-,13-,14+,17+,18+,19-,20+,21-,22-/m0/s1
InChIKeyOKIWCPAREPOUJH-RPOVONOLSA-N
XLogP-0.19
TPSA111.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
CID 117069744
CID 117069744
CID 125035644
CID 125035644
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 98556550
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
CID 92978930
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12[C@H]3[C@@H]4[C@@H]5[C@H]([C@]1(C(=O)OC)[C@@H]4[C@]14O[C@]31CCC4=O)[C@]13CCC(=O)[C@]1(O3)[C@@H]52.
What is the InChIKey of 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?
The InChIKey is OKIWCPAREPOUJH-RPOVONOLSA-N. The full InChI is InChI=1S/C22H20O8/c1-27-15(25)19-11-9-10-12(18-6-4-7(23)21(18,30-18)13(10)19)20(19,16(26)28-2)14(9)22-8(24)3-5-17(11,22)29-22/h9-14H,3-6H2,1-2H3/t9-,10+,11-,12-,13-,14+,17+,18+,19-,20+,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 412.39 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124921774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).