dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate

C18H18O5 — CID 12022410

IUPACdimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1[C@@H]1Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H18O5/c1-21-17(19)14-10-7-8-11(15(14)18(20)22-2)16-13(10)9-5-3-4-6-12(9)23-16/h3-6,10-11,13,16H,7-8H2,1-2H3/t10-,11-,13-,16+/m1/s1
InChIKeyFDVONWHVFDJWSZ-MSIPSHCFSA-N
MW314.34 g/mol
LogP2.21
Rot. Bonds2

About dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate

dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate (PubChem CID 12022410) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate
PubChem CID12022410
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Namedimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1[C@@H]1Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H18O5/c1-21-17(19)14-10-7-8-11(15(14)18(20)22-2)16-13(10)9-5-3-4-6-12(9)23-16/h3-6,10-11,13,16H,7-8H2,1-2H3/t10-,11-,13-,16+/m1/s1
InChIKeyFDVONWHVFDJWSZ-MSIPSHCFSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate (CID 12022410) is dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2CC[C@H]1[C@@H]1Oc3ccccc3[C@@H]12.
What is the InChIKey of dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate?
The InChIKey is FDVONWHVFDJWSZ-MSIPSHCFSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-17(19)14-10-7-8-11(15(14)18(20)22-2)16-13(10)9-5-3-4-6-12(9)23-16/h3-6,10-11,13,16H,7-8H2,1-2H3/t10-,11-,13-,16+/m1/s1.
What are the key properties of dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate?
dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,10S,11R)-9-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraene-12,13-dicarboxylate is sourced from PubChem (CID 12022410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).