methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate

C27H29NO12 — CID 3739903

About methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 3739903) has the molecular formula C27H29NO12 and a molecular weight of 559.52 g/mol. Its IUPAC name is methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 3739903
• Molecular Formula: C27H29NO12
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.17
• IUPAC Name: methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(C)C
• InChI: InChI=1S/C27H29NO12/c1-11(2)18(26(36)37-3)28-25(35)24-22(33)21(32)23(34)27(40-24)39-16-10-15-17(20(31)19(16)30)13(29)9-14(38-15)12-7-5-4-6-8-12/h4-11,18,21-24,27,30-34H,1-3H3,(H,28,35)
• InChIKey: WKBWYWJYOAONEI-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 205.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate (CID 3739903) is methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(C)C.

What is the InChIKey of methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate?

The InChIKey is WKBWYWJYOAONEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO12/c1-11(2)18(26(36)37-3)28-25(35)24-22(33)21(32)23(34)27(40-24)39-16-10-15-17(20(31)19(16)30)13(29)9-14(38-15)12-7-5-4-6-8-12/h4-11,18,21-24,27,30-34H,1-3H3,(H,28,35).

What are the key properties of methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 559.52 g/mol, XLogP of 0.37, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3739903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).