[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

C27H28O9 — CID 164619023

IUPAC[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
SMILESO=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C27H28O9/c28-17(4-1-14-2-5-21(30)24(33)7-14)12-27(35)36-26-13-19-16(8-18(29)11-23(19)32)9-20(26)15-3-6-22(31)25(34)10-15/h2-3,5-8,10-11,17,20,26,28-34H,1,4,9,12-13H2/t17-,20+,26+/m0/s1
InChIKeyYLXFTZYHPZIKSW-ADLZZSLISA-N
MW496.51 g/mol
LogP3.10
Rot. Bonds7

About [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate

[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate (PubChem CID 164619023) has the molecular formula C27H28O9 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate.

Molecular Properties

Compound Name[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
PubChem CID164619023
Molecular FormulaC27H28O9
Molecular Weight496.51 g/mol
Exact Mass496.17
IUPAC Name[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate
SMILESO=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C27H28O9/c28-17(4-1-14-2-5-21(30)24(33)7-14)12-27(35)36-26-13-19-16(8-18(29)11-23(19)32)9-20(26)15-3-6-22(31)25(34)10-15/h2-3,5-8,10-11,17,20,26,28-34H,1,4,9,12-13H2/t17-,20+,26+/m0/s1
InChIKeyYLXFTZYHPZIKSW-ADLZZSLISA-N
XLogP3.10
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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

(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 162862077
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
(6R,7S)-6-(4-fluoro-3-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 68733460
2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 24814100
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
(6R,7R)-6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 135249318
6-(3,4,5-trihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 126500204
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate?
The IUPAC name of [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate (CID 164619023) is [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate.
What is the SMILES notation for [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate?
The canonical SMILES for [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate is O=C(C[C@@H](O)CCc1ccc(O)c(O)c1)O[C@@H]1Cc2c(O)cc(O)cc2C[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate?
The InChIKey is YLXFTZYHPZIKSW-ADLZZSLISA-N. The full InChI is InChI=1S/C27H28O9/c28-17(4-1-14-2-5-21(30)24(33)7-14)12-27(35)36-26-13-19-16(8-18(29)11-23(19)32)9-20(26)15-3-6-22(31)25(34)10-15/h2-3,5-8,10-11,17,20,26,28-34H,1,4,9,12-13H2/t17-,20+,26+/m0/s1.
What are the key properties of [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate?
[(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate has a molecular weight of 496.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl] (3S)-5-(3,4-dihydroxyphenyl)-3-hydroxypentanoate is sourced from PubChem (CID 164619023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).