2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C23H27NO7 — CID 58586554

IUPAC2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1-3
InChIInChI=1S/C23H27NO7/c1-24-8-7-11-3-2-4-13-17(11)14(24)9-12-5-6-15(19(26)18(12)13)30-23-22(29)21(28)20(27)16(10-25)31-23/h2-6,14,16,20-23,25-29H,7-10H2,1H3/t14-,16?,20?,21?,22?,23?/m1/s1
InChIKeyPHRVYCSJVHXKCR-KZXKJCILSA-N
MW429.47 g/mol
LogP0.32
Rot. Bonds3

About 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58586554) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58586554
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1-3
InChIInChI=1S/C23H27NO7/c1-24-8-7-11-3-2-4-13-17(11)14(24)9-12-5-6-15(19(26)18(12)13)30-23-22(29)21(28)20(27)16(10-25)31-23/h2-6,14,16,20-23,25-29H,7-10H2,1H3/t14-,16?,20?,21?,22?,23?/m1/s1
InChIKeyPHRVYCSJVHXKCR-KZXKJCILSA-N
XLogP0.32
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

2-[(2S,3R,4S,5S,6S)-2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-3,5-bis(carboxymethyl)-6-methoxycarbonyloxan-4-yl]acetic acid
CID 155230002
tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
CID 20843067
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 163321983
(2S,3S,4S,5R,6S)-2-[[(8R,13aS)-3,9-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162978529
[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
CID 92846825
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
(6aR)-10-ethyl-11-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 10637496
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S)-3-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 10671147
(6aS)-10-fluoro-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 19686
[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 10698929

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58586554) is 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CCc2cccc3c2[C@H]1Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1-3.
What is the InChIKey of 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PHRVYCSJVHXKCR-KZXKJCILSA-N. The full InChI is InChI=1S/C23H27NO7/c1-24-8-7-11-3-2-4-13-17(11)14(24)9-12-5-6-15(19(26)18(12)13)30-23-22(29)21(28)20(27)16(10-25)31-23/h2-6,14,16,20-23,25-29H,7-10H2,1H3/t14-,16?,20?,21?,22?,23?/m1/s1.
What are the key properties of 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 429.47 g/mol, XLogP of 0.32, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58586554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).