[(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C30H26O13 — CID 162919161

About [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162919161) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162919161
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](CO)[C@H]1O
• InChI: InChI=1S/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2/t21-,24+,26+,28-,30+/m0/s1
• InChIKey: VNHVNFCIDMAHID-REEOZMIESA-N
• XLogP: 1.73
• TPSA: 216.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162919161) is [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@@H](CO)[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is VNHVNFCIDMAHID-REEOZMIESA-N. The full InChI is InChI=1S/C30H26O13/c31-13-21-24(37)28(42-22(36)10-3-14-1-6-16(32)7-2-14)26(39)30(41-21)43-29-25(38)23-19(35)11-18(34)12-20(23)40-27(29)15-4-8-17(33)9-5-15/h1-12,21,24,26,28,30-35,37,39H,13H2/t21-,24+,26+,28-,30+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 594.53 g/mol, XLogP of 1.73, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162919161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).