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

C30H39NO8 — CID 134150829

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

[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate (PubChem CID 134150829) has the molecular formula C30H39NO8 and a molecular weight of 541.64 g/mol. Its IUPAC name is [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate
• PubChem CID: 134150829
• Molecular Formula: C30H39NO8
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.27
• IUPAC Name: [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate
• SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@](C)(C2C[C@H]3C[C@@H](C(C)=O)O[C@H]3O2)[C@H]2CCC[C@]3(CO3)[C@]12COC(=O)c1cccnc1
• InChI: InChI=1S/C30H39NO8/c1-17-11-25(37-19(3)33)30(16-35-26(34)20-7-6-10-31-14-20)23(8-5-9-29(30)15-36-29)28(17,4)24-13-21-12-22(18(2)32)38-27(21)39-24/h6-7,10,14,17,21-25,27H,5,8-9,11-13,15-16H2,1-4H3/t17-,21-,22+,23-,24?,25+,27+,28+,29+,30+/m1/s1
• InChIKey: MQHSUCFCVGUPGP-PICPTCJESA-N
• XLogP: 3.88
• TPSA: 113.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate (CID 134150829) is [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate.

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

The canonical SMILES for [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate is CC(=O)O[C@H]1C[C@@H](C)[C@](C)(C2C[C@H]3C[C@@H](C(C)=O)O[C@H]3O2)[C@H]2CCC[C@]3(CO3)[C@]12COC(=O)c1cccnc1.

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

The InChIKey is MQHSUCFCVGUPGP-PICPTCJESA-N. The full InChI is InChI=1S/C30H39NO8/c1-17-11-25(37-19(3)33)30(16-35-26(34)20-7-6-10-31-14-20)23(8-5-9-29(30)15-36-29)28(17,4)24-13-21-12-22(18(2)32)38-27(21)39-24/h6-7,10,14,17,21-25,27H,5,8-9,11-13,15-16H2,1-4H3/t17-,21-,22+,23-,24?,25+,27+,28+,29+,30+/m1/s1.

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

[(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate has a molecular weight of 541.64 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,5S,7R,8S,8aR)-8-[(2S,3aS,6aR)-2-acetyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 134150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).