(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one

C25H33NO6 — CID 162839742

IUPAC(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one
SMILESCNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c3c2CCCO3)cc1OC
InChIInChI=1S/C25H33NO6/c1-26-16-32-23-12-6-17(14-24(23)30-2)5-9-19(27)15-20(28)10-7-18-8-11-22(29)25-21(18)4-3-13-31-25/h6,8,11-12,14,19,26-27,29H,3-5,7,9-10,13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyHBDDRFUHGFKXEO-LJQANCHMSA-N
MW443.54 g/mol
LogP3.17
Rot. Bonds12

About (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one

(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one (PubChem CID 162839742) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one.

Molecular Properties

Compound Name(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one
PubChem CID162839742
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Name(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one
SMILESCNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c3c2CCCO3)cc1OC
InChIInChI=1S/C25H33NO6/c1-26-16-32-23-12-6-17(14-24(23)30-2)5-9-19(27)15-20(28)10-7-18-8-11-22(29)25-21(18)4-3-13-31-25/h6,8,11-12,14,19,26-27,29H,3-5,7,9-10,13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyHBDDRFUHGFKXEO-LJQANCHMSA-N
XLogP3.17
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[(3-hydroxyphenyl)methyl]heptan-3-one
CID 162974507
(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-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
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(4R,5R)-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[[6-[(6-hydroxynaphthalen-2-yl)amino]-1,2-dihydropyridin-4-yl]methyl]heptan-3-one
CID 163150253
(5S)-1-(3,4-dimethoxyphenyl)-5-hydroxy-12-(2-pentylphenyl)dodecan-3-one
CID 162887606
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112

Frequently Asked Questions

What is the IUPAC name of (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one?
The IUPAC name of (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one (CID 162839742) is (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one.
What is the SMILES notation for (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one?
The canonical SMILES for (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one is CNCOc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c3c2CCCO3)cc1OC.
What is the InChIKey of (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one?
The InChIKey is HBDDRFUHGFKXEO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33NO6/c1-26-16-32-23-12-6-17(14-24(23)30-2)5-9-19(27)15-20(28)10-7-18-8-11-22(29)25-21(18)4-3-13-31-25/h6,8,11-12,14,19,26-27,29H,3-5,7,9-10,13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one?
(5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one has a molecular weight of 443.54 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-hydroxy-1-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-7-[3-methoxy-4-(methylaminomethoxy)phenyl]heptan-3-one is sourced from PubChem (CID 162839742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).