(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one

C22H29NO7 — CID 162837321

IUPAC(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
SMILESCNCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H29NO7/c1-23-13-30-20-10-14(5-8-18(20)26)3-6-16(24)12-17(25)7-4-15-9-19(27)22(28)21(11-15)29-2/h5,8-11,17,23,25-28H,3-4,6-7,12-13H2,1-2H3/t17-/m1/s1
InChIKeyNROYBVVPOXQXNS-QGZVFWFLSA-N
MW419.47 g/mol
LogP2.25
Rot. Bonds12

About (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one

(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one (PubChem CID 162837321) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one.

Molecular Properties

Compound Name(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
PubChem CID162837321
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
SMILESCNCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C22H29NO7/c1-23-13-30-20-10-14(5-8-18(20)26)3-6-16(24)12-17(25)7-4-15-9-19(27)22(28)21(11-15)29-2/h5,8-11,17,23,25-28H,3-4,6-7,12-13H2,1-2H3/t17-/m1/s1
InChIKeyNROYBVVPOXQXNS-QGZVFWFLSA-N
XLogP2.25
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one
CID 162839742
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
(5R)-1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955117
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
(5R)-5-hydroxy-1-[4-hydroxy-3-(3-phenylpropoxy)phenyl]octan-3-one
CID 163100079

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one?
The IUPAC name of (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one (CID 162837321) is (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one.
What is the SMILES notation for (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one?
The canonical SMILES for (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one is CNCOc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC)c2)ccc1O.
What is the InChIKey of (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one?
The InChIKey is NROYBVVPOXQXNS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29NO7/c1-23-13-30-20-10-14(5-8-18(20)26)3-6-16(24)12-17(25)7-4-15-9-19(27)22(28)21(11-15)29-2/h5,8-11,17,23,25-28H,3-4,6-7,12-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one?
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one has a molecular weight of 419.47 g/mol, XLogP of 2.25, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one is sourced from PubChem (CID 162837321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).