1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one

C23H28O7 — CID 101154606

IUPAC1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one
SMILESCCCCCCCC(=O)[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-17(25)16-12-15-18(26)10-14(24)11-21(15)30-23(16)13-8-19(27)22(29)20(28)9-13/h8-11,16,23-24,26-29H,2-7,12H2,1H3/t16-,23+/m0/s1
InChIKeySZQIZZGGDYWNOR-QMHKHESXSA-N
MW416.47 g/mol
LogP4.44
Rot. Bonds8

About 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one

1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one (PubChem CID 101154606) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one
PubChem CID101154606
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one
SMILESCCCCCCCC(=O)[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
InChIInChI=1S/C23H28O7/c1-2-3-4-5-6-7-17(25)16-12-15-18(26)10-14(24)11-21(15)30-23(16)13-8-19(27)22(29)20(28)9-13/h8-11,16,23-24,26-29H,2-7,12H2,1H3/t16-,23+/m0/s1
InChIKeySZQIZZGGDYWNOR-QMHKHESXSA-N
XLogP4.44
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methylbenzoate
CID 160928712
[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-fluoro-4,5-dihydroxybenzoate
CID 175537309
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[2-[3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-bis[[(E)-dodec-6-enoyl]oxy]-4-hydroxybenzoate
CID 53475938
3-[(2R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2-fluoro-4,5-dihydroxybenzoic acid
CID 175537255
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
[(2R)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 175537214

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one?
The IUPAC name of 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one (CID 101154606) is 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one.
What is the SMILES notation for 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one?
The canonical SMILES for 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one is CCCCCCCC(=O)[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1.
What is the InChIKey of 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one?
The InChIKey is SZQIZZGGDYWNOR-QMHKHESXSA-N. The full InChI is InChI=1S/C23H28O7/c1-2-3-4-5-6-7-17(25)16-12-15-18(26)10-14(24)11-21(15)30-23(16)13-8-19(27)22(29)20(28)9-13/h8-11,16,23-24,26-29H,2-7,12H2,1H3/t16-,23+/m0/s1.
What are the key properties of 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one?
1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one has a molecular weight of 416.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]octan-1-one is sourced from PubChem (CID 101154606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).