[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate

C27H25NO9 — CID 134691639

IUPAC[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2=O
InChIInChI=1S/C27H25NO9/c1-13(2)22(28-26(34)14-6-4-3-5-7-14)27(35)36-16-11-19(31)21-20(12-16)37-25(24(33)23(21)32)15-8-9-17(29)18(30)10-15/h3-13,22,24-25,29-31,33H,1-2H3,(H,28,34)/t22-,24?,25?/m0/s1
InChIKeyZQSFRBQZCRAPLQ-BSSNWTCHSA-N
MW507.50 g/mol
LogP2.84
Rot. Bonds6

About [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate

[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 134691639) has the molecular formula C27H25NO9 and a molecular weight of 507.50 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID134691639
Molecular FormulaC27H25NO9
Molecular Weight507.50 g/mol
Exact Mass507.15
IUPAC Name[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2=O
InChIInChI=1S/C27H25NO9/c1-13(2)22(28-26(34)14-6-4-3-5-7-14)27(35)36-16-11-19(31)21-20(12-16)37-25(24(33)23(21)32)15-8-9-17(29)18(30)10-15/h3-13,22,24-25,29-31,33H,1-2H3,(H,28,34)/t22-,24?,25?/m0/s1
InChIKeyZQSFRBQZCRAPLQ-BSSNWTCHSA-N
XLogP2.84
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate (CID 134691639) is [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2=O.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is ZQSFRBQZCRAPLQ-BSSNWTCHSA-N. The full InChI is InChI=1S/C27H25NO9/c1-13(2)22(28-26(34)14-6-4-3-5-7-14)27(35)36-16-11-19(31)21-20(12-16)37-25(24(33)23(21)32)15-8-9-17(29)18(30)10-15/h3-13,22,24-25,29-31,33H,1-2H3,(H,28,34)/t22-,24?,25?/m0/s1.
What are the key properties of [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate?
[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 507.50 g/mol, XLogP of 2.84, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-2,3-dihydrochromen-7-yl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 134691639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).