3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid

C33H48O16 — CID 163184182

About 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid

3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid (PubChem CID 163184182) has the molecular formula C33H48O16 and a molecular weight of 700.73 g/mol. Its IUPAC name is 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
• PubChem CID: 163184182
• Molecular Formula: C33H48O16
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.29
• IUPAC Name: 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
• SMILES: COC(=O)CC(O)C1(C)C(C(C)(C)O)C(=O)C(O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)c1ccoc1)C21OC1C(=O)O
• InChI: InChI=1S/C33H48O16/c1-29(2,44)23-22(40)24(41)32(5)16(31(23,4)17(35)11-18(36)45-6)7-9-30(3,33(32)26(49-33)27(42)43)25(14-8-10-46-13-14)48-28-21(39)20(38)19(37)15(12-34)47-28/h8,10,13,15-17,19-21,23-26,28,34-35,37-39,41,44H,7,9,11-12H2,1-6H3,(H,42,43)
• InChIKey: FNBAMHVAVKYVOE-UHFFFAOYSA-N
• XLogP: -0.96
• TPSA: 266.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid?

The IUPAC name of 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid (CID 163184182) is 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid.

What is the SMILES notation for 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid?

The canonical SMILES for 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid is COC(=O)CC(O)C1(C)C(C(C)(C)O)C(=O)C(O)C2(C)C1CCC(C)(C(OC1OC(CO)C(O)C(O)C1O)c1ccoc1)C21OC1C(=O)O.

What is the InChIKey of 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid?

The InChIKey is FNBAMHVAVKYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O16/c1-29(2,44)23-22(40)24(41)32(5)16(31(23,4)17(35)11-18(36)45-6)7-9-30(3,33(32)26(49-33)27(42)43)25(14-8-10-46-13-14)48-28-21(39)20(38)19(37)15(12-34)47-28/h8,10,13,15-17,19-21,23-26,28,34-35,37-39,41,44H,7,9,11-12H2,1-6H3,(H,42,43).

What are the key properties of 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid?

3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid has a molecular weight of 700.73 g/mol, XLogP of -0.96, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-8-(1-hydroxy-3-methoxy-3-oxopropyl)-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-6-oxospiro[2,5,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid is sourced from PubChem (CID 163184182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).