[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C28H40O18 — CID 75179335

About [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 75179335) has the molecular formula C28H40O18 and a molecular weight of 664.61 g/mol. Its IUPAC name is [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 75179335
• Molecular Formula: C28H40O18
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.22
• IUPAC Name: [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: CC1OC(COC2C(O)C(O)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O
• InChI: InChI=1S/C28H40O18/c1-10-18(33)21(36)20(35)15(43-10)8-41-26-24(39)27(40)44-16(9-42-28-23(38)22(37)19(34)14(7-29)45-28)25(26)46-17(32)5-3-11-2-4-12(30)13(31)6-11/h2-6,10,14-16,18-31,33-40H,7-9H2,1H3
• InChIKey: KNOFCZGZWCPZEU-UHFFFAOYSA-N
• XLogP: -4.83
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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 [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 75179335) is [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is CC1OC(COC2C(O)C(O)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O.

What is the InChIKey of [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is KNOFCZGZWCPZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O18/c1-10-18(33)21(36)20(35)15(43-10)8-41-26-24(39)27(40)44-16(9-42-28-23(38)22(37)19(34)14(7-29)45-28)25(26)46-17(32)5-3-11-2-4-12(30)13(31)6-11/h2-6,10,14-16,18-31,33-40H,7-9H2,1H3.

What are the key properties of [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 664.61 g/mol, XLogP of -4.83, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-dihydroxy-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 75179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).