(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one

C22H28O8 — CID 163098884

IUPAC(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one
SMILESCOc1cc(CCC(=O)C[C@H](O)C[C@H](CO)c2ccc(O)c(O)c2)c(CO)cc1O
InChIInChI=1S/C22H28O8/c1-30-22-9-14(16(12-24)8-21(22)29)2-4-17(25)10-18(26)6-15(11-23)13-3-5-19(27)20(28)7-13/h3,5,7-9,15,18,23-24,26-29H,2,4,6,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyDACGNZQXVONUJF-CRAIPNDOSA-N
MW420.46 g/mol
LogP1.72
Rot. Bonds11

About (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one

(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one (PubChem CID 163098884) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one.

Molecular Properties

Compound Name(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one
PubChem CID163098884
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one
SMILESCOc1cc(CCC(=O)C[C@H](O)C[C@H](CO)c2ccc(O)c(O)c2)c(CO)cc1O
InChIInChI=1S/C22H28O8/c1-30-22-9-14(16(12-24)8-21(22)29)2-4-17(25)10-18(26)6-15(11-23)13-3-5-19(27)20(28)7-13/h3,5,7-9,15,18,23-24,26-29H,2,4,6,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyDACGNZQXVONUJF-CRAIPNDOSA-N
XLogP1.72
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
(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
(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
CID 163096364
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
1-[3,4-bis(hydroxymethyl)phenyl]propan-1-ol;4-(1-hydroxypropyl)benzene-1,2-diol;4-(1-hydroxypropyl)-2-methoxyphenol;3-(1-hydroxypropyl)phenol
CID 165076706
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 94425310
[1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)phenyl]-3-oxodecan-5-yl] acetate
CID 163097670

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one?
The IUPAC name of (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one (CID 163098884) is (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one.
What is the SMILES notation for (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one?
The canonical SMILES for (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one is COc1cc(CCC(=O)C[C@H](O)C[C@H](CO)c2ccc(O)c(O)c2)c(CO)cc1O.
What is the InChIKey of (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one?
The InChIKey is DACGNZQXVONUJF-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H28O8/c1-30-22-9-14(16(12-24)8-21(22)29)2-4-17(25)10-18(26)6-15(11-23)13-3-5-19(27)20(28)7-13/h3,5,7-9,15,18,23-24,26-29H,2,4,6,10-12H2,1H3/t15-,18-/m1/s1.
What are the key properties of (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one?
(5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one has a molecular weight of 420.46 g/mol, XLogP of 1.72, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-7-(3,4-dihydroxyphenyl)-5,8-dihydroxy-1-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]octan-3-one is sourced from PubChem (CID 163098884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).