2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol

C19H21NO4 — CID 162658719

IUPAC2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
SMILESCOc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2
InChIInChI=1S/C19H21NO4/c1-23-18-7-10-3-4-14-13(12(10)8-19(18)24-2)5-11-6-16(21)17(22)9-15(11)20-14/h6-9,13-14,20-22H,3-5H2,1-2H3
InChIKeyMUAOWZOXUPYUNB-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.18
Rot. Bonds2

About 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol

2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol (PubChem CID 162658719) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol.

Molecular Properties

Compound Name2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
PubChem CID162658719
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol
SMILESCOc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2
InChIInChI=1S/C19H21NO4/c1-23-18-7-10-3-4-14-13(12(10)8-19(18)24-2)5-11-6-16(21)17(22)9-15(11)20-14/h6-9,13-14,20-22H,3-5H2,1-2H3
InChIKeyMUAOWZOXUPYUNB-UHFFFAOYSA-N
XLogP3.18
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol?
The IUPAC name of 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol (CID 162658719) is 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol.
What is the SMILES notation for 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol?
The canonical SMILES for 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol is COc1cc2c(cc1OC)C1Cc3cc(O)c(O)cc3NC1CC2.
What is the InChIKey of 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol?
The InChIKey is MUAOWZOXUPYUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-23-18-7-10-3-4-14-13(12(10)8-19(18)24-2)5-11-6-16(21)17(22)9-15(11)20-14/h6-9,13-14,20-22H,3-5H2,1-2H3.
What are the key properties of 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol?
2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol has a molecular weight of 327.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5,6,6a,7,12,12a-hexahydrobenzo[a]acridine-9,10-diol is sourced from PubChem (CID 162658719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).