2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate

C15H20O5 — CID 70293628

IUPAC2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)C[C@@H]1C(=O)OCC1C=CC=CC1
InChIInChI=1S/C15H20O5/c1-19-14(17)12-7-11(16)8-13(12)15(18)20-9-10-5-3-2-4-6-10/h2-5,10-13,16H,6-9H2,1H3/t10?,11-,12+,13+/m1/s1
InChIKeyUZONUFVRRBZNMC-JUIFTKJUSA-N
MW280.32 g/mol
LogP1.22
Rot. Bonds4

About 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate

2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate (PubChem CID 70293628) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate
PubChem CID70293628
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)C[C@@H]1C(=O)OCC1C=CC=CC1
InChIInChI=1S/C15H20O5/c1-19-14(17)12-7-11(16)8-13(12)15(18)20-9-10-5-3-2-4-6-10/h2-5,10-13,16H,6-9H2,1H3/t10?,11-,12+,13+/m1/s1
InChIKeyUZONUFVRRBZNMC-JUIFTKJUSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate?
The IUPAC name of 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate (CID 70293628) is 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@@H](O)C[C@@H]1C(=O)OCC1C=CC=CC1.
What is the InChIKey of 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate?
The InChIKey is UZONUFVRRBZNMC-JUIFTKJUSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-14(17)12-7-11(16)8-13(12)15(18)20-9-10-5-3-2-4-6-10/h2-5,10-13,16H,6-9H2,1H3/t10?,11-,12+,13+/m1/s1.
What are the key properties of 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate?
2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclohexa-2,4-dien-1-ylmethyl) 1-O-methyl (1S,2S,4R)-4-hydroxycyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 70293628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).