5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid

C32H42O15 — CID 163045403

About 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid

5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid (PubChem CID 163045403) has the molecular formula C32H42O15 and a molecular weight of 666.67 g/mol. Its IUPAC name is 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
• PubChem CID: 163045403
• Molecular Formula: C32H42O15
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.25
• IUPAC Name: 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
• SMILES: CC1(C)OC2CC(=O)OCC23C1C(O)C(=O)C1(C)C3CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)c2ccoc2)C12OC2C(=O)O
• InChI: InChI=1S/C32H42O15/c1-28(2)22-21(38)23(39)30(4)15(31(22)12-43-17(34)9-16(31)46-28)5-7-29(3,32(30)25(47-32)26(40)41)24(13-6-8-42-11-13)45-27-20(37)19(36)18(35)14(10-33)44-27/h6,8,11,14-16,18-22,24-25,27,33,35-38H,5,7,9-10,12H2,1-4H3,(H,40,41)
• InChIKey: HDRQSSHVKOUKIF-UHFFFAOYSA-N
• XLogP: -0.55
• TPSA: 235.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid?

The IUPAC name of 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid (CID 163045403) is 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid.

What is the SMILES notation for 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid?

The canonical SMILES for 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid is CC1(C)OC2CC(=O)OCC23C1C(O)C(=O)C1(C)C3CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)c2ccoc2)C12OC2C(=O)O.

What is the InChIKey of 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid?

The InChIKey is HDRQSSHVKOUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O15/c1-28(2)22-21(38)23(39)30(4)15(31(22)12-43-17(34)9-16(31)46-28)5-7-29(3,32(30)25(47-32)26(40)41)24(13-6-8-42-11-13)45-27-20(37)19(36)18(35)14(10-33)44-27/h6,8,11,14-16,18-22,24-25,27,33,35-38H,5,7,9-10,12H2,1-4H3,(H,40,41).

What are the key properties of 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid?

5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid has a molecular weight of 666.67 g/mol, XLogP of -0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-hydroxy-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid is sourced from PubChem (CID 163045403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).