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

C36H32N2O9 — CID 162987195

IUPAC1-[(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
SMILESCC1(C)CCc2c(cc3oc4c(O)ccc(NC5c6c(cc(O)c7c(=O)c8ccccc8[nH]c67)OC(C)(C)C5O)c4c(=O)c3c2O)O1
InChIInChI=1S/C36H32N2O9/c1-35(2)12-11-16-21(46-35)14-22-27(31(16)42)32(43)24-18(9-10-19(39)33(24)45-22)38-29-26-23(47-36(3,4)34(29)44)13-20(40)25-28(26)37-17-8-6-5-7-15(17)30(25)41/h5-10,13-14,29,34,38-40,42,44H,11-12H2,1-4H3,(H,37,41)
InChIKeyXQKGYPAISSJDEM-UHFFFAOYSA-N
MW636.66 g/mol
LogP5.85
Rot. Bonds2

About 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

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 (PubChem CID 162987195) has the molecular formula C36H32N2O9 and a molecular weight of 636.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID162987195
Molecular FormulaC36H32N2O9
Molecular Weight636.66 g/mol
Exact Mass636.21
IUPAC Name1-[(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
SMILESCC1(C)CCc2c(cc3oc4c(O)ccc(NC5c6c(cc(O)c7c(=O)c8ccccc8[nH]c67)OC(C)(C)C5O)c4c(=O)c3c2O)O1
InChIInChI=1S/C36H32N2O9/c1-35(2)12-11-16-21(46-35)14-22-27(31(16)42)32(43)24-18(9-10-19(39)33(24)45-22)38-29-26-23(47-36(3,4)34(29)44)13-20(40)25-28(26)37-17-8-6-5-7-15(17)30(25)41/h5-10,13-14,29,34,38-40,42,44H,11-12H2,1-4H3,(H,37,41)
InChIKeyXQKGYPAISSJDEM-UHFFFAOYSA-N
XLogP5.85
TPSA174.48 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 55.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),14,16(21)-pentaen-2-one
CID 123211790
6-hydroxy-3,3,12-trimethyl-1,2-dihydropyrano[2,3-c]acridin-7-one
CID 5483895
6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
CID 5479541
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbutyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 91864551
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
(4S)-4-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 12039177
5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 15389226
6,11-dihydroxy-3,3-dimethyl-2,12-dihydropyrano[2,3-c]acridine-1,7-dione
CID 101243979
5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
CID 5318636
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
CID 163048792
[4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydrochromeno[7,6-b]chromen-7-yl)-2-methylbutan-2-yl] formate
CID 54584955
(2R)-5,10-dihydroxy-2-(hydroxymethyl)-1,1-dimethyl-2H-furo[2,3-c]xanthen-6-one
CID 139081756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCc2c(cc3oc4c(O)ccc(NC5c6c(cc(O)c7c(=O)c8ccccc8[nH]c67)OC(C)(C)C5O)c4c(=O)c3c2O)O1.
What is the InChIKey of 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?
The InChIKey is XQKGYPAISSJDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O9/c1-35(2)12-11-16-21(46-35)14-22-27(31(16)42)32(43)24-18(9-10-19(39)33(24)45-22)38-29-26-23(47-36(3,4)34(29)44)13-20(40)25-28(26)37-17-8-6-5-7-15(17)30(25)41/h5-10,13-14,29,34,38-40,42,44H,11-12H2,1-4H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 636.66 g/mol, XLogP of 5.85, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162987195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).