[3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H34O13 — CID 162987299

About [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162987299) has the molecular formula C28H34O13 and a molecular weight of 578.57 g/mol. Its IUPAC name is [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162987299
• Molecular Formula: C28H34O13
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.20
• IUPAC Name: [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCc3ccccc3)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C28H34O13/c1-14-21(32)23(34)24(35)28(39-14)41-26-22(33)19(40-27(25(26)36)38-12-16-5-3-2-4-6-16)13-37-20(31)10-8-15-7-9-17(29)18(30)11-15/h2-11,14,19,21-30,32-36H,12-13H2,1H3
• InChIKey: YAGRMWUXYGBWOX-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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 [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162987299) is [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1OC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCc3ccccc3)C2O)C(O)C(O)C1O.

What is the InChIKey of [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is YAGRMWUXYGBWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O13/c1-14-21(32)23(34)24(35)28(39-14)41-26-22(33)19(40-27(25(26)36)38-12-16-5-3-2-4-6-16)13-37-20(31)10-8-15-7-9-17(29)18(30)11-15/h2-11,14,19,21-30,32-36H,12-13H2,1H3.

What are the key properties of [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 578.57 g/mol, XLogP of -0.47, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162987299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).