6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one

C38H36N2O6 — CID 10031758

IUPAC6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
SMILESCOc1c(C2CC(C)(C)Oc3cc(O)c4c(=O)c5ccccc5[nH]c4c32)c(O)c2c(=O)c3ccccc3n(C)c2c1CC=C(C)C
InChIInChI=1S/C38H36N2O6/c1-19(2)15-16-22-33-31(35(43)21-12-8-10-14-25(21)40(33)5)36(44)29(37(22)45-6)23-18-38(3,4)46-27-17-26(41)30-32(28(23)27)39-24-13-9-7-11-20(24)34(30)42/h7-15,17,23,41,44H,16,18H2,1-6H3,(H,39,42)
InChIKeyMYYAPAHQMHCGKA-UHFFFAOYSA-N
MW616.71 g/mol
LogP7.31
Rot. Bonds4

About 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one

6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one (PubChem CID 10031758) has the molecular formula C38H36N2O6 and a molecular weight of 616.71 g/mol. Its IUPAC name is 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one.

Molecular Properties

Compound Name6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
PubChem CID10031758
Molecular FormulaC38H36N2O6
Molecular Weight616.71 g/mol
Exact Mass616.26
IUPAC Name6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
SMILESCOc1c(C2CC(C)(C)Oc3cc(O)c4c(=O)c5ccccc5[nH]c4c32)c(O)c2c(=O)c3ccccc3n(C)c2c1CC=C(C)C
InChIInChI=1S/C38H36N2O6/c1-19(2)15-16-22-33-31(35(43)21-12-8-10-14-25(21)40(33)5)36(44)29(37(22)45-6)23-18-38(3,4)46-27-17-26(41)30-32(28(23)27)39-24-13-9-7-11-20(24)34(30)42/h7-15,17,23,41,44H,16,18H2,1-6H3,(H,39,42)
InChIKeyMYYAPAHQMHCGKA-UHFFFAOYSA-N
XLogP7.31
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one with MolForge

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Related Compounds

[(4R)-5-hydroxy-12-methoxy-2,2,11-trimethyl-6-oxo-3,4-dihydropyrano[3,2-b]acridin-4-yl] acetate
CID 102137017
6-hydroxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 5483895
1,2-dihydroxy-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 21125486
6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
CID 5479541
1,3-dihydroxy-2,4-dimethoxy-10-methylacridin-9-one
CID 102480133
(1R,2S)-1-hydroxy-2-iodo-6-methoxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 100974610
1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one
CID 11953486
(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 12039177
1-[(5,10-dihydroxy-2,2-dimethyl-6-oxo-3,4-dihydrochromeno[7,6-b]chromen-7-yl)amino]-2,6-dihydroxy-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one
CID 162987195
[(1R,2S)-1-benzylsulfanyl-6-methoxy-3,3,12-trimethyl-7-oxo-1,2-dihydropyrano[2,3-c]acridin-2-yl] acetate
CID 10839201
5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one
CID 5281849
(3S,7S)-12-methoxy-8,8,21-trimethyl-5-sulfanylidene-4,6,9-trioxa-21-azapentacyclo[11.8.0.02,10.03,7.015,20]henicosa-1,10,12,15,17,19-hexaen-14-one
CID 100974618

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one?
The IUPAC name of 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one (CID 10031758) is 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one.
What is the SMILES notation for 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one?
The canonical SMILES for 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one is COc1c(C2CC(C)(C)Oc3cc(O)c4c(=O)c5ccccc5[nH]c4c32)c(O)c2c(=O)c3ccccc3n(C)c2c1CC=C(C)C.
What is the InChIKey of 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one?
The InChIKey is MYYAPAHQMHCGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O6/c1-19(2)15-16-22-33-31(35(43)21-12-8-10-14-25(21)40(33)5)36(44)29(37(22)45-6)23-18-38(3,4)46-27-17-26(41)30-32(28(23)27)39-24-13-9-7-11-20(24)34(30)42/h7-15,17,23,41,44H,16,18H2,1-6H3,(H,39,42).
What are the key properties of 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one?
6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one has a molecular weight of 616.71 g/mol, XLogP of 7.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[1-hydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)-9-oxoacridin-2-yl]-3,3-dimethyl-2,12-dihydro-1H-pyrano[2,3-c]acridin-7-one is sourced from PubChem (CID 10031758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).