1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol

C21H26O12 — CID 59010766

IUPAC1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C21H26O12/c22-6-14(28)16(29)18(31)19(32)17(30)15-12(26)5-10(24)8-4-13(27)20(33-21(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-20,22-32H,4,6H2/t13?,14?,16?,17?,18?,19?,20-/m0/s1
InChIKeyICYKGJXUJKHZEK-IRLZMDRCSA-N
MW470.43 g/mol
LogP-1.98
Rot. Bonds7

About 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol

1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol (PubChem CID 59010766) has the molecular formula C21H26O12 and a molecular weight of 470.43 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol
PubChem CID59010766
Molecular FormulaC21H26O12
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol
SMILESOCC(O)C(O)C(O)C(O)C(O)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)C(O)C2
InChIInChI=1S/C21H26O12/c22-6-14(28)16(29)18(31)19(32)17(30)15-12(26)5-10(24)8-4-13(27)20(33-21(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-20,22-32H,4,6H2/t13?,14?,16?,17?,18?,19?,20-/m0/s1
InChIKeyICYKGJXUJKHZEK-IRLZMDRCSA-N
XLogP-1.98
TPSA231.76 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500470.43
LogP ≤ 5-1.98
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol (CID 59010766) is 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol is OCC(O)C(O)C(O)C(O)C(O)c1c(O)cc(O)c2c1O[C@@H](c1ccc(O)c(O)c1)C(O)C2.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol?
The InChIKey is ICYKGJXUJKHZEK-IRLZMDRCSA-N. The full InChI is InChI=1S/C21H26O12/c22-6-14(28)16(29)18(31)19(32)17(30)15-12(26)5-10(24)8-4-13(27)20(33-21(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-20,22-32H,4,6H2/t13?,14?,16?,17?,18?,19?,20-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol?
1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol has a molecular weight of 470.43 g/mol, XLogP of -1.98, 7 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 59010766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).