[(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate

C31H40O10 — CID 54753428

About [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate

[(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate (PubChem CID 54753428) has the molecular formula C31H40O10 and a molecular weight of 572.65 g/mol. Its IUPAC name is [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate
• PubChem CID: 54753428
• Molecular Formula: C31H40O10
• Molecular Weight: 572.65 g/mol
• Exact Mass: 572.26
• IUPAC Name: [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3O[C@@H]4OC[C@@H](OC(=O)c5ccccc5)[C@@H]4[C@@H]3O)[C@H]1CCC[C@]21CO1
• InChI: InChI=1S/C31H40O10/c1-17-13-23(39-19(3)33)31(16-37-18(2)32)22(11-8-12-30(31)15-38-30)29(17,4)26-25(34)24-21(14-36-28(24)41-26)40-27(35)20-9-6-5-7-10-20/h5-7,9-10,17,21-26,28,34H,8,11-16H2,1-4H3/t17-,21-,22-,23+,24-,25+,26?,28+,29+,30+,31+/m1/s1
• InChIKey: RWQOTDYXDNRMJW-JPLCCKCASA-N
• XLogP: 3.04
• TPSA: 130.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.65
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate?

The IUPAC name of [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate (CID 54753428) is [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate.

What is the SMILES notation for [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate?

The canonical SMILES for [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C3O[C@@H]4OC[C@@H](OC(=O)c5ccccc5)[C@@H]4[C@@H]3O)[C@H]1CCC[C@]21CO1.

What is the InChIKey of [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate?

The InChIKey is RWQOTDYXDNRMJW-JPLCCKCASA-N. The full InChI is InChI=1S/C31H40O10/c1-17-13-23(39-19(3)33)31(16-37-18(2)32)22(11-8-12-30(31)15-38-30)29(17,4)26-25(34)24-21(14-36-28(24)41-26)40-27(35)20-9-6-5-7-10-20/h5-7,9-10,17,21-26,28,34H,8,11-16H2,1-4H3/t17-,21-,22-,23+,24-,25+,26?,28+,29+,30+,31+/m1/s1.

What are the key properties of [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate?

[(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate has a molecular weight of 572.65 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,4S,6aS)-5-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-4-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] benzoate is sourced from PubChem (CID 54753428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).