5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one

C33H36O12 — CID 123825162

About 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one

5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one (PubChem CID 123825162) has the molecular formula C33H36O12 and a molecular weight of 624.64 g/mol. Its IUPAC name is 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one.

Molecular Properties

• Compound Name: 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one
• PubChem CID: 123825162
• Molecular Formula: C33H36O12
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.22
• IUPAC Name: 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one
• SMILES: O=C1CCc2cc(C#CC3OC(CO)C(O)C(O)C3O)ccc2-c2ccc(C#CC3OC(CO)C(O)C(O)C3O)cc2CCO1
• InChI: InChI=1S/C33H36O12/c34-15-25-30(39)32(41)28(37)23(44-25)8-3-17-1-6-21-19(13-17)5-10-27(36)43-12-11-20-14-18(2-7-22(20)21)4-9-24-29(38)33(42)31(40)26(16-35)45-24/h1-2,6-7,13-14,23-26,28-35,37-42H,5,10-12,15-16H2
• InChIKey: GOOSOAPHONDETC-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 206.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one?

The IUPAC name of 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one (CID 123825162) is 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one.

What is the SMILES notation for 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one?

The canonical SMILES for 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one is O=C1CCc2cc(C#CC3OC(CO)C(O)C(O)C3O)ccc2-c2ccc(C#CC3OC(CO)C(O)C(O)C3O)cc2CCO1.

What is the InChIKey of 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one?

The InChIKey is GOOSOAPHONDETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O12/c34-15-25-30(39)32(41)28(37)23(44-25)8-3-17-1-6-21-19(13-17)5-10-27(36)43-12-11-20-14-18(2-7-22(20)21)4-9-24-29(38)33(42)31(40)26(16-35)45-24/h1-2,6-7,13-14,23-26,28-35,37-42H,5,10-12,15-16H2.

What are the key properties of 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one?

5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one has a molecular weight of 624.64 g/mol, XLogP of -2.23, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,16-bis[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-10-oxatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaen-11-one is sourced from PubChem (CID 123825162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).