[(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate

C30H28O12 — CID 162976402

About [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate

[(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate (PubChem CID 162976402) has the molecular formula C30H28O12 and a molecular weight of 580.54 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate
• PubChem CID: 162976402
• Molecular Formula: C30H28O12
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.16
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O
• InChI: InChI=1S/C30H28O12/c1-14-24(36)28(41-22(35)10-7-15-5-3-2-4-6-15)26(38)30(39-14)42-29-25(37)23-20(34)12-17(31)13-21(23)40-27(29)16-8-9-18(32)19(33)11-16/h2-14,24,26-34,36,38H,1H3/t14-,24-,26+,27+,28+,29-,30-/m0/s1
• InChIKey: NYPYCPQTNYBOTK-QCDGRFMASA-N
• XLogP: 2.30
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	2.30
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate (CID 162976402) is [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate?

The InChIKey is NYPYCPQTNYBOTK-QCDGRFMASA-N. The full InChI is InChI=1S/C30H28O12/c1-14-24(36)28(41-22(35)10-7-15-5-3-2-4-6-15)26(38)30(39-14)42-29-25(37)23-20(34)12-17(31)13-21(23)40-27(29)16-8-9-18(32)19(33)11-16/h2-14,24,26-34,36,38H,1H3/t14-,24-,26+,27+,28+,29-,30-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate?

[(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate has a molecular weight of 580.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162976402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).