dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate

C14H18O5 — CID 134750749

IUPACdimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C2C(=O)C[C@@H](C)[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C14H18O5/c1-7-4-12(15)9-6-11(14(17)19-3)10(5-8(7)9)13(16)18-2/h6-8,10-11H,4-5H2,1-3H3/t7-,8+,10+,11+/m1/s1
InChIKeyMTNVPZYSZWWXDP-IFFSRLJSSA-N
MW266.29 g/mol
LogP1.12
Rot. Bonds2

About dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate

dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate (PubChem CID 134750749) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate
PubChem CID134750749
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate
SMILESCOC(=O)[C@H]1C=C2C(=O)C[C@@H](C)[C@@H]2C[C@@H]1C(=O)OC
InChIInChI=1S/C14H18O5/c1-7-4-12(15)9-6-11(14(17)19-3)10(5-8(7)9)13(16)18-2/h6-8,10-11H,4-5H2,1-3H3/t7-,8+,10+,11+/m1/s1
InChIKeyMTNVPZYSZWWXDP-IFFSRLJSSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate?
The IUPAC name of dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate (CID 134750749) is dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate is COC(=O)[C@H]1C=C2C(=O)C[C@@H](C)[C@@H]2C[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate?
The InChIKey is MTNVPZYSZWWXDP-IFFSRLJSSA-N. The full InChI is InChI=1S/C14H18O5/c1-7-4-12(15)9-6-11(14(17)19-3)10(5-8(7)9)13(16)18-2/h6-8,10-11H,4-5H2,1-3H3/t7-,8+,10+,11+/m1/s1.
What are the key properties of dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate?
dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,5S,6S,7aS)-1-methyl-3-oxo-1,2,5,6,7,7a-hexahydroindene-5,6-dicarboxylate is sourced from PubChem (CID 134750749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).