dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate

C13H14O4 — CID 10857368

IUPACdimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate
SMILESCOC(=O)C12C3[C@H]4[C@H]1C1(C)[C@@H]2[C@H]3C41C(=O)OC
InChIInChI=1S/C13H14O4/c1-11-7-5-4-6(13(5,11)10(15)17-3)8(11)12(4,7)9(14)16-2/h4-8H,1-3H3/t4?,5-,6-,7-,8-,11?,12?,13?/m0/s1
InChIKeyHWKWRAHSSOJLFH-ABOJWAGWSA-N
MW234.25 g/mol
LogP0.46
Rot. Bonds2

About dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate

dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate (PubChem CID 10857368) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate
PubChem CID10857368
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namedimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate
SMILESCOC(=O)C12C3[C@H]4[C@H]1C1(C)[C@@H]2[C@H]3C41C(=O)OC
InChIInChI=1S/C13H14O4/c1-11-7-5-4-6(13(5,11)10(15)17-3)8(11)12(4,7)9(14)16-2/h4-8H,1-3H3/t4?,5-,6-,7-,8-,11?,12?,13?/m0/s1
InChIKeyHWKWRAHSSOJLFH-ABOJWAGWSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate?
The IUPAC name of dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate (CID 10857368) is dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate is COC(=O)C12C3[C@H]4[C@H]1C1(C)[C@@H]2[C@H]3C41C(=O)OC.
What is the InChIKey of dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate?
The InChIKey is HWKWRAHSSOJLFH-ABOJWAGWSA-N. The full InChI is InChI=1S/C13H14O4/c1-11-7-5-4-6(13(5,11)10(15)17-3)8(11)12(4,7)9(14)16-2/h4-8H,1-3H3/t4?,5-,6-,7-,8-,11?,12?,13?/m0/s1.
What are the key properties of dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate?
dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate has a molecular weight of 234.25 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,5S,6S,8S)-2-methylcubane-1,4-dicarboxylate is sourced from PubChem (CID 10857368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).