[(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C30H26O12 — CID 11734548

About [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 11734548) has the molecular formula C30H26O12 and a molecular weight of 578.53 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 11734548
• Molecular Formula: C30H26O12
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.14
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O
• InChI: InChI=1S/C30H26O12/c1-14-27(37)29(42-25(36)9-4-15-2-6-17(31)7-3-15)28(38)30(39-14)41-23-10-16(5-8-19(23)33)22-13-21(35)26-20(34)11-18(32)12-24(26)40-22/h2-14,27-34,37-38H,1H3/b9-4+/t14-,27-,28+,29+,30-/m0/s1
• InChIKey: WFOXEJOHYRIRDJ-SZLPPBIYSA-N
• XLogP: 2.75
• TPSA: 196.35 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	578.53
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 11734548) is [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1O.

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

The InChIKey is WFOXEJOHYRIRDJ-SZLPPBIYSA-N. The full InChI is InChI=1S/C30H26O12/c1-14-27(37)29(42-25(36)9-4-15-2-6-17(31)7-3-15)28(38)30(39-14)41-23-10-16(5-8-19(23)33)22-13-21(35)26-20(34)11-18(32)12-24(26)40-22/h2-14,27-34,37-38H,1H3/b9-4+/t14-,27-,28+,29+,30-/m0/s1.

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

[(2S,3R,4R,5S,6S)-2-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 578.53 g/mol, XLogP of 2.75, 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-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 11734548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).