[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate

C21H21NO6 — CID 163009000

IUPAC[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1
InChIInChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3/t17-,21-/m0/s1
InChIKeyHPCOINMYMUXGLS-UWJYYQICSA-N
MW383.40 g/mol
LogP2.01
Rot. Bonds3

About [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate

[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate (PubChem CID 163009000) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate
PubChem CID163009000
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate
SMILESCC(=O)OC[C@](C)(O)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1
InChIInChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3/t17-,21-/m0/s1
InChIKeyHPCOINMYMUXGLS-UWJYYQICSA-N
XLogP2.01
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate (CID 163009000) is [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate is CC(=O)OC[C@](C)(O)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate?
The InChIKey is HPCOINMYMUXGLS-UWJYYQICSA-N. The full InChI is InChI=1S/C21H21NO6/c1-11(23)27-10-21(2,26)17-8-13-16(28-17)9-15(24)18-19(13)22(3)14-7-5-4-6-12(14)20(18)25/h4-7,9,17,24,26H,8,10H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate?
[(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate has a molecular weight of 383.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2S)-5-hydroxy-11-methyl-6-oxo-1,2-dihydrofuro[2,3-c]acridin-2-yl]propyl] acetate is sourced from PubChem (CID 163009000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).