(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate

C19H22N2O9 — CID 123413608

IUPAC(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
SMILESC[C@]1(C(=O)On2c(O)ccc2O)CC=C[C@@H](OC(=O)On2c(O)ccc2O)CCC1
InChIInChI=1S/C19H22N2O9/c1-19(17(26)29-20-13(22)6-7-14(20)23)10-2-4-12(5-3-11-19)28-18(27)30-21-15(24)8-9-16(21)25/h2,4,6-9,12,22-25H,3,5,10-11H2,1H3/t12-,19+/m1/s1
InChIKeyKPNRUSLGKLTNPR-BLVKFPJESA-N
MW422.39 g/mol
LogP1.84
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate (PubChem CID 123413608) has the molecular formula C19H22N2O9 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
PubChem CID123413608
Molecular FormulaC19H22N2O9
Molecular Weight422.39 g/mol
Exact Mass422.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate
SMILESC[C@]1(C(=O)On2c(O)ccc2O)CC=C[C@@H](OC(=O)On2c(O)ccc2O)CCC1
InChIInChI=1S/C19H22N2O9/c1-19(17(26)29-20-13(22)6-7-14(20)23)10-2-4-12(5-3-11-19)28-18(27)30-21-15(24)8-9-16(21)25/h2,4,6-9,12,22-25H,3,5,10-11H2,1H3/t12-,19+/m1/s1
InChIKeyKPNRUSLGKLTNPR-BLVKFPJESA-N
XLogP1.84
TPSA152.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate (CID 123413608) is (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate is C[C@]1(C(=O)On2c(O)ccc2O)CC=C[C@@H](OC(=O)On2c(O)ccc2O)CCC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate?
The InChIKey is KPNRUSLGKLTNPR-BLVKFPJESA-N. The full InChI is InChI=1S/C19H22N2O9/c1-19(17(26)29-20-13(22)6-7-14(20)23)10-2-4-12(5-3-11-19)28-18(27)30-21-15(24)8-9-16(21)25/h2,4,6-9,12,22-25H,3,5,10-11H2,1H3/t12-,19+/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (1R,5S)-5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylate is sourced from PubChem (CID 123413608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).