1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C27H32O15 — CID 74817239

About 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 74817239) has the molecular formula C27H32O15 and a molecular weight of 596.54 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 74817239
• Molecular Formula: C27H32O15
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.17
• IUPAC Name: 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C27H32O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-10-18-21(34)23(36)25(38)27(42-18)40-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-8,17-18,20-30,32-38H,9-10H2
• InChIKey: KEWZHGIBNXSLEA-UHFFFAOYSA-N
• XLogP: -2.30
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	-2.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 74817239) is 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is KEWZHGIBNXSLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O15/c28-9-17-20(33)22(35)24(37)26(41-17)39-10-18-21(34)23(36)25(38)27(42-18)40-16-8-13(30)7-15(32)19(16)14(31)6-3-11-1-4-12(29)5-2-11/h1-8,17-18,20-30,32-38H,9-10H2.

What are the key properties of 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 596.54 g/mol, XLogP of -2.30, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 74817239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).