[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate

C22H23NO6 — CID 102137017

IUPAC[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate
SMILESCOc1c2c(c(O)c3c(=O)c4ccccc4n(C)c13)[C@H](OC(C)=O)CC(C)(C)O2
InChIInChI=1S/C22H23NO6/c1-11(24)28-14-10-22(2,3)29-20-15(14)19(26)16-17(21(20)27-5)23(4)13-9-7-6-8-12(13)18(16)25/h6-9,14,26H,10H2,1-5H3/t14-/m1/s1
InChIKeyHSEDQCHQNKXVER-CQSZACIVSA-N
MW397.43 g/mol
LogP3.57
Rot. Bonds2

About [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate

[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate (PubChem CID 102137017) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate.

Molecular Properties

Compound Name[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate
PubChem CID102137017
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate
SMILESCOc1c2c(c(O)c3c(=O)c4ccccc4n(C)c13)[C@H](OC(C)=O)CC(C)(C)O2
InChIInChI=1S/C22H23NO6/c1-11(24)28-14-10-22(2,3)29-20-15(14)19(26)16-17(21(20)27-5)23(4)13-9-7-6-8-12(13)18(16)25/h6-9,14,26H,10H2,1-5H3/t14-/m1/s1
InChIKeyHSEDQCHQNKXVER-CQSZACIVSA-N
XLogP3.57
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate?
The IUPAC name of [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate (CID 102137017) is [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate.
What is the SMILES notation for [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate?
The canonical SMILES for [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate is COc1c2c(c(O)c3c(=O)c4ccccc4n(C)c13)[C@H](OC(C)=O)CC(C)(C)O2.
What is the InChIKey of [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate?
The InChIKey is HSEDQCHQNKXVER-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23NO6/c1-11(24)28-14-10-22(2,3)29-20-15(14)19(26)16-17(21(20)27-5)23(4)13-9-7-6-8-12(13)18(16)25/h6-9,14,26H,10H2,1-5H3/t14-/m1/s1.
What are the key properties of [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate?
[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate has a molecular weight of 397.43 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate is sourced from PubChem (CID 102137017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).