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

C30H26O13 — CID 163097969

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

[(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163097969) has the molecular formula C30H26O13 and a molecular weight of 594.53 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 163097969
• Molecular Formula: C30H26O13
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.14
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/t21-,24+,26-,28+,30+/m0/s1
• InChIKey: GVLNXQDHAFPPFW-FVCRUZOJSA-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 [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163097969) is [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O.

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

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

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

[(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 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 [(2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163097969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).