(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol

C33H41NO8 — CID 163079282

IUPAC(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@H](CCCOC)O2
InChIInChI=1S/C33H41NO8/c1-34-17-21-14-29-24(16-28(21)40-4)32(37)30(27(42-29)9-6-10-38-2)26-18-41-33-20(11-19-7-5-8-22(35)12-19)13-23(39-3)15-25(33)31(26)36/h5,7-8,12-16,26-27,30-32,34-37H,6,9-11,17-18H2,1-4H3/t26-,27+,30-,31-,32+/m1/s1
InChIKeyJDMHDKMHIKSPOG-VUUBULTESA-N
MW579.69 g/mol
LogP4.30
Rot. Bonds11

About (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol

(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 163079282) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID163079282
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@H](CCCOC)O2
InChIInChI=1S/C33H41NO8/c1-34-17-21-14-29-24(16-28(21)40-4)32(37)30(27(42-29)9-6-10-38-2)26-18-41-33-20(11-19-7-5-8-22(35)12-19)13-23(39-3)15-25(33)31(26)36/h5,7-8,12-16,26-27,30-32,34-37H,6,9-11,17-18H2,1-4H3/t26-,27+,30-,31-,32+/m1/s1
InChIKeyJDMHDKMHIKSPOG-VUUBULTESA-N
XLogP4.30
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol with MolForge

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Related Compounds

2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 126647961
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(morpholin-4-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 164618529
2-[(4E,8E)-11-[(2R)-6-hydroxy-2,8-dimethyl-5-(piperidin-1-ylmethyl)-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 164622348
2-[(4E,8E)-11-[(2R)-5-[(dimethylamino)methyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-dienylidene]propane-1,3-diol
CID 164623520
(2R)-5-[[2-(4-hydroxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 71569107
US11485708, Compd ID 1.111
CID 155463740
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine;2-(oxan-4-yl)-3,4-dihydro-2H-chromene-4,6-diol
CID 142380358
3-[[2-(4-Hydroxy-5-methyl-2-propan-2-ylphenoxy)ethylamino]methyl]-4-methoxy-2,5,6-trimethylphenol
CID 9821615
(1R,3S)-1-(aminomethyl)-3-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3,4-dihydro-1H-isochromen-5-ol
CID 11553011
4-[2-[2-[4-[3-[4-(Aminomethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11656481
4-[2-[2-[4-[3-[3-(Aminomethyl)phenyl]-4-methoxyphenoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11692029
N-(3-ethoxy-6-hydroxy-2,4,5-trimethylbenzyl)-2-(2-isopropyl-5-methylphenoxy)ethylamine
CID 19957686

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol (CID 163079282) is (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol is CNCc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3c(Cc4cccc(O)c4)cc(OC)cc3[C@H]1O)[C@H](CCCOC)O2.
What is the InChIKey of (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is JDMHDKMHIKSPOG-VUUBULTESA-N. The full InChI is InChI=1S/C33H41NO8/c1-34-17-21-14-29-24(16-28(21)40-4)32(37)30(27(42-29)9-6-10-38-2)26-18-41-33-20(11-19-7-5-8-22(35)12-19)13-23(39-3)15-25(33)31(26)36/h5,7-8,12-16,26-27,30-32,34-37H,6,9-11,17-18H2,1-4H3/t26-,27+,30-,31-,32+/m1/s1.
What are the key properties of (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol?
(2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 579.69 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[(3S,4S)-4-hydroxy-8-[(3-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 163079282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).