tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate

C22H28O15 — CID 11656679

IUPACtetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4[C@H](O[C@H]31)[C@]1(C(=O)OC)O[C@@]4(C(=O)OC)C1(OC)OC)C2(OC)OC
InChIInChI=1S/C22H28O15/c1-27-13(23)17-9-10-12(35-11(9)19(36-17,15(25)29-3)21(17,31-5)32-6)20(16(26)30-4)22(33-7,34-8)18(10,37-20)14(24)28-2/h9-12H,1-8H3/t9-,10+,11+,12-,17+,18-,19-,20+
InChIKeyZSDODCGPOFZKMF-CSZSYISDSA-N
MW532.45 g/mol
LogP-2.30
Rot. Bonds8

About tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate

tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate (PubChem CID 11656679) has the molecular formula C22H28O15 and a molecular weight of 532.45 g/mol. Its IUPAC name is tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate
PubChem CID11656679
Molecular FormulaC22H28O15
Molecular Weight532.45 g/mol
Exact Mass532.14
IUPAC Nametetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4[C@H](O[C@H]31)[C@]1(C(=O)OC)O[C@@]4(C(=O)OC)C1(OC)OC)C2(OC)OC
InChIInChI=1S/C22H28O15/c1-27-13(23)17-9-10-12(35-11(9)19(36-17,15(25)29-3)21(17,31-5)32-6)20(16(26)30-4)22(33-7,34-8)18(10,37-20)14(24)28-2/h9-12H,1-8H3/t9-,10+,11+,12-,17+,18-,19-,20+
InChIKeyZSDODCGPOFZKMF-CSZSYISDSA-N
XLogP-2.30
TPSA169.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate with MolForge

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Related Compounds

tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
CID 101052362
dimethyl (1S,2S,3S,4S,5S,6R)-2,3,5,6-tetrabromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 98048307
dimethyl (1S,2S,3S,4S,7S,8S,10S,11S)-1,4-dichloro-14,14,15,15-tetramethoxy-5,13-dioxo-6,12-dioxapentacyclo[9.2.1.14,7.02,10.03,8]pentadecane-7,11-dicarboxylate
CID 11663837
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
dimethyl 11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2,7-dicarboxylate
CID 3519401
cis-methyl (1S,3R)-1-amino-2,2,3-trimethylcyclopropane-1-carboxylate
CID 45082211
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424
methyl 3-(hydroxymethyl)-1-methoxycyclobutane-1-carboxylate
CID 178200449
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
methyl prismane-1-carboxylate
CID 102022545
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Frequently Asked Questions

What is the IUPAC name of tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate?
The IUPAC name of tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate (CID 11656679) is tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate.
What is the SMILES notation for tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate?
The canonical SMILES for tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate is COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4[C@H](O[C@H]31)[C@]1(C(=O)OC)O[C@@]4(C(=O)OC)C1(OC)OC)C2(OC)OC.
What is the InChIKey of tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate?
The InChIKey is ZSDODCGPOFZKMF-CSZSYISDSA-N. The full InChI is InChI=1S/C22H28O15/c1-27-13(23)17-9-10-12(35-11(9)19(36-17,15(25)29-3)21(17,31-5)32-6)20(16(26)30-4)22(33-7,34-8)18(10,37-20)14(24)28-2/h9-12H,1-8H3/t9-,10+,11+,12-,17+,18-,19-,20+.
What are the key properties of tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate?
tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate has a molecular weight of 532.45 g/mol, XLogP of -2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1S,2S,3R,4R,6S,7S,9R,10R)-12,12,13,13-tetramethoxy-5,8,11-trioxapentacyclo[8.1.1.14,6.02,9.03,7]tridecane-1,4,6,10-tetracarboxylate is sourced from PubChem (CID 11656679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).