(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one

C22H17NO4 — CID 134962641

IUPAC(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one
SMILESO=C1Oc2ccccc2[C@@H]2Nc3c(O)cccc3[C@H](c3ccc(O)cc3)[C@@H]12
InChIInChI=1S/C22H17NO4/c24-13-10-8-12(9-11-13)18-15-5-3-6-16(25)20(15)23-21-14-4-1-2-7-17(14)27-22(26)19(18)21/h1-11,18-19,21,23-25H/t18-,19+,21-/m0/s1
InChIKeyYZYNMUQGVWBAKA-ZVDOUQERSA-N
MW359.38 g/mol
LogP3.93
Rot. Bonds1

About (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one

(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one (PubChem CID 134962641) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one.

Molecular Properties

Compound Name(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one
PubChem CID134962641
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one
SMILESO=C1Oc2ccccc2[C@@H]2Nc3c(O)cccc3[C@H](c3ccc(O)cc3)[C@@H]12
InChIInChI=1S/C22H17NO4/c24-13-10-8-12(9-11-13)18-15-5-3-6-16(25)20(15)23-21-14-4-1-2-7-17(14)27-22(26)19(18)21/h1-11,18-19,21,23-25H/t18-,19+,21-/m0/s1
InChIKeyYZYNMUQGVWBAKA-ZVDOUQERSA-N
XLogP3.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
(3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162994869
(3S,12S,13S)-13-(2,3-dimethoxyphenyl)-10,21-dioxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),4,6,8,15,17,19-heptaene-11,22-dione
CID 56601692
5-hydroxy-3-methyl-3,4-dihydro-1,4-benzoxazin-2-one
CID 115094796
5-hydroxy-3-(4-hydroxyphenyl)-3H-1-benzofuran-2-one
CID 18957401
3-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 69198622
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
CID 123142462
(3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162812309
(3aR,4S,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-6-ol
CID 124637225
4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-6-ol
CID 66849500
5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162908495

Frequently Asked Questions

What is the IUPAC name of (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one?
The IUPAC name of (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one (CID 134962641) is (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one.
What is the SMILES notation for (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one?
The canonical SMILES for (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one is O=C1Oc2ccccc2[C@@H]2Nc3c(O)cccc3[C@H](c3ccc(O)cc3)[C@@H]12.
What is the InChIKey of (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one?
The InChIKey is YZYNMUQGVWBAKA-ZVDOUQERSA-N. The full InChI is InChI=1S/C22H17NO4/c24-13-10-8-12(9-11-13)18-15-5-3-6-16(25)20(15)23-21-14-4-1-2-7-17(14)27-22(26)19(18)21/h1-11,18-19,21,23-25H/t18-,19+,21-/m0/s1.
What are the key properties of (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one?
(6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one has a molecular weight of 359.38 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,12aR)-11-hydroxy-7-(4-hydroxyphenyl)-6a,7,12,12a-tetrahydrochromeno[4,3-b]quinolin-6-one is sourced from PubChem (CID 134962641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).