[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate

C12H17NO5 — CID 91606020

IUPAC[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(O)n([C@H]2CCCC[C@H]2O)c1O
InChIInChI=1S/C12H17NO5/c1-7(14)18-10-6-11(16)13(12(10)17)8-4-2-3-5-9(8)15/h6,8-9,15-17H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyHWLHHHSKEUFHEJ-DTWKUNHWSA-N
MW255.27 g/mol
LogP1.30
Rot. Bonds2

About [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate

[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate (PubChem CID 91606020) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate.

Molecular Properties

Compound Name[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate
PubChem CID91606020
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate
SMILESCC(=O)Oc1cc(O)n([C@H]2CCCC[C@H]2O)c1O
InChIInChI=1S/C12H17NO5/c1-7(14)18-10-6-11(16)13(12(10)17)8-4-2-3-5-9(8)15/h6,8-9,15-17H,2-5H2,1H3/t8-,9+/m0/s1
InChIKeyHWLHHHSKEUFHEJ-DTWKUNHWSA-N
XLogP1.30
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate?
The IUPAC name of [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate (CID 91606020) is [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate.
What is the SMILES notation for [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate?
The canonical SMILES for [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate is CC(=O)Oc1cc(O)n([C@H]2CCCC[C@H]2O)c1O.
What is the InChIKey of [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate?
The InChIKey is HWLHHHSKEUFHEJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H17NO5/c1-7(14)18-10-6-11(16)13(12(10)17)8-4-2-3-5-9(8)15/h6,8-9,15-17H,2-5H2,1H3/t8-,9+/m0/s1.
What are the key properties of [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate?
[2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate has a molecular weight of 255.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dihydroxy-1-[(1S,2R)-2-hydroxycyclohexyl]pyrrol-3-yl] acetate is sourced from PubChem (CID 91606020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).