dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate

C14H16O4 — CID 139054421

IUPACdimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]4[C@H]1[C@@]1(C)[C@]4(C(=O)OC)[C@@H]3[C@@]21C
InChIInChI=1S/C14H16O4/c1-11-7-5-6-8(13(5,11)9(15)17-3)12(11,2)14(6,7)10(16)18-4/h5-8H,1-4H3/t5-,6-,7+,8+,11-,12-,13+,14+/m1/s1
InChIKeyKEJFMRMZWRUDOG-VWFHSLNZSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds2

About dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate

dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate (PubChem CID 139054421) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate
PubChem CID139054421
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]4[C@H]1[C@@]1(C)[C@]4(C(=O)OC)[C@@H]3[C@@]21C
InChIInChI=1S/C14H16O4/c1-11-7-5-6-8(13(5,11)9(15)17-3)12(11,2)14(6,7)10(16)18-4/h5-8H,1-4H3/t5-,6-,7+,8+,11-,12-,13+,14+/m1/s1
InChIKeyKEJFMRMZWRUDOG-VWFHSLNZSA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate (CID 139054421) is dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate is COC(=O)[C@]12[C@@H]3[C@@H]4[C@H]1[C@@]1(C)[C@]4(C(=O)OC)[C@@H]3[C@@]21C.
What is the InChIKey of dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate?
The InChIKey is KEJFMRMZWRUDOG-VWFHSLNZSA-N. The full InChI is InChI=1S/C14H16O4/c1-11-7-5-6-8(13(5,11)9(15)17-3)12(11,2)14(6,7)10(16)18-4/h5-8H,1-4H3/t5-,6-,7+,8+,11-,12-,13+,14+/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate?
dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,4R,5S,6R,7R,8S)-2,3-dimethylcubane-1,4-dicarboxylate is sourced from PubChem (CID 139054421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).