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

C22H20O8 — CID 124921773

IUPACdimethyl (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
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-QRCJEQKESA-N
MW412.39 g/mol
LogP-0.19
Rot. Bonds2

About 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

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 (PubChem CID 124921773) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID124921773
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Namedimethyl (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
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-QRCJEQKESA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 (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?
The InChIKey is OKIWCPAREPOUJH-QRCJEQKESA-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 (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?
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 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 (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 is sourced from PubChem (CID 124921773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).