[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H23NO10 — CID 42632254

IUPAC[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C23H23NO10/c1-10(24-22(31)34-23(2,3)4)21(30)33-20-18(29)17-15(28)8-12(25)9-16(17)32-19(20)11-5-6-13(26)14(27)7-11/h5-10,25-28H,1-4H3,(H,24,31)/t10-/m0/s1
InChIKeyDWQACXURLMKHAH-JTQLQIEISA-N
MW473.43 g/mol
LogP3.10
Rot. Bonds4

About [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 42632254) has the molecular formula C23H23NO10 and a molecular weight of 473.43 g/mol. Its IUPAC name is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID42632254
Molecular FormulaC23H23NO10
Molecular Weight473.43 g/mol
Exact Mass473.13
IUPAC Name[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C23H23NO10/c1-10(24-22(31)34-23(2,3)4)21(30)33-20-18(29)17-15(28)8-12(25)9-16(17)32-19(20)11-5-6-13(26)14(27)7-11/h5-10,25-28H,1-4H3,(H,24,31)/t10-/m0/s1
InChIKeyDWQACXURLMKHAH-JTQLQIEISA-N
XLogP3.10
TPSA175.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 42632254) is [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DWQACXURLMKHAH-JTQLQIEISA-N. The full InChI is InChI=1S/C23H23NO10/c1-10(24-22(31)34-23(2,3)4)21(30)33-20-18(29)17-15(28)8-12(25)9-16(17)32-19(20)11-5-6-13(26)14(27)7-11/h5-10,25-28H,1-4H3,(H,24,31)/t10-/m0/s1.
What are the key properties of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 473.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 42632254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).