1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid

C35H48O14 — CID 162947027

About 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid

1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid (PubChem CID 162947027) has the molecular formula C35H48O14 and a molecular weight of 692.76 g/mol. Its IUPAC name is 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid.

Molecular Properties

• Compound Name: 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
• PubChem CID: 162947027
• Molecular Formula: C35H48O14
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.30
• IUPAC Name: 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid
• SMILES: C=C1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)c2ccoc2)C32OC2C(=O)O)C(C)(C)O1
• InChI: InChI=1S/C35H48O14/c1-16-12-23(45-17(2)37)33(6)20-8-10-32(5,27(18-9-11-44-15-18)47-30-26(41)25(40)24(39)19(14-36)46-30)35(28(49-35)29(42)43)34(20,7)22(38)13-21(33)31(3,4)48-16/h9,11,15,19-21,23-28,30,36,39-41H,1,8,10,12-14H2,2-7H3,(H,42,43)
• InChIKey: BLPCUKSKBGQHRL-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 214.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid?

The IUPAC name of 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid (CID 162947027) is 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid.

What is the SMILES notation for 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid?

The canonical SMILES for 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid is C=C1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC(C)(C(OC2OC(CO)C(O)C(O)C2O)c2ccoc2)C32OC2C(=O)O)C(C)(C)O1.

What is the InChIKey of 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid?

The InChIKey is BLPCUKSKBGQHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O14/c1-16-12-23(45-17(2)37)33(6)20-8-10-32(5,27(18-9-11-44-15-18)47-30-26(41)25(40)24(39)19(14-36)46-30)35(28(49-35)29(42)43)34(20,7)22(38)13-21(33)31(3,4)48-16/h9,11,15,19-21,23-28,30,36,39-41H,1,8,10,12-14H2,2-7H3,(H,42,43).

What are the key properties of 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid?

1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid has a molecular weight of 692.76 g/mol, XLogP of 2.02, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxy-9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3-methylidene-7-oxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid is sourced from PubChem (CID 162947027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).