dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate

C15H14O7 — CID 10804569

IUPACdimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2O[C@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C15H14O7/c1-18-14(16)10-11(15(17)19-2)13-7-4-9-8(20-5-21-9)3-6(7)12(10)22-13/h3-4,10-13H,5H2,1-2H3/t10-,11+,12+,13-
InChIKeyHXYUARMDGHPGJB-FNFFVJSTSA-N
MW306.27 g/mol
LogP1.12
Rot. Bonds2

About dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate

dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate (PubChem CID 10804569) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
PubChem CID10804569
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Namedimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2O[C@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C15H14O7/c1-18-14(16)10-11(15(17)19-2)13-7-4-9-8(20-5-21-9)3-6(7)12(10)22-13/h3-4,10-13H,5H2,1-2H3/t10-,11+,12+,13-
InChIKeyHXYUARMDGHPGJB-FNFFVJSTSA-N
XLogP1.12
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate with MolForge

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Related Compounds

dimethyl (10R)-4,6-dioxatetracyclo[7.4.0.03,7.010,13]trideca-1,3(7),8-triene-11,12-dicarboxylate
CID 70986389
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyphenyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 59879641
methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
tetramethyl (1S,8R,9R,10R)-11-oxatricyclo[6.2.1.02,7]undec-2(7)-ene-4,5,9,10-tetracarboxylate
CID 10691288
dimethyl (1S,11S,12R,13S)-1-(3,4-dimethoxyphenyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate
CID 10527165
methyl 1-(1,3-benzodioxol-5-yl)azetidine-2-carboxylate
CID 112581145
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(1S,2R,15S,16R)-20,22,26-trioxaheptacyclo[14.9.1.02,15.03,8.09,14.017,25.019,23]hexacosa-3,5,7,9,11,13,17,19(23),24-nonaene
CID 11359753
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
methyl 5-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxylate
CID 78292346
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CID 129463108

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The IUPAC name of dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate (CID 10804569) is dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2O[C@H]1c1cc3c(cc12)OCO3.
What is the InChIKey of dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
The InChIKey is HXYUARMDGHPGJB-FNFFVJSTSA-N. The full InChI is InChI=1S/C15H14O7/c1-18-14(16)10-11(15(17)19-2)13-7-4-9-8(20-5-21-9)3-6(7)12(10)22-13/h3-4,10-13H,5H2,1-2H3/t10-,11+,12+,13-.
What are the key properties of dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate?
dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate has a molecular weight of 306.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,11R,12R,13S)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-triene-12,13-dicarboxylate is sourced from PubChem (CID 10804569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).