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

C30H46O11 — CID 163188355

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

[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate (PubChem CID 163188355) has the molecular formula C30H46O11 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
• PubChem CID: 163188355
• Molecular Formula: C30H46O11
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.30
• IUPAC Name: [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
• SMILES: CCO[C@@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3C[C@H](O)[C@H](OC(=O)C(C)C)[C@]43CO3)O[C@@H]2O1
• InChI: InChI=1S/C30H46O11/c1-8-35-24-11-19-10-22(39-27(19)40-24)28(7)16(4)9-23(38-18(6)32)29(13-36-17(5)31)21(28)12-20(33)25(30(29)14-37-30)41-26(34)15(2)3/h15-16,19-25,27,33H,8-14H2,1-7H3/t16-,19+,20+,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1
• InChIKey: NEMGZSJMBWCSHO-JSAHICEZSA-N
• XLogP: 2.75
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate (CID 163188355) is [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate.

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

The canonical SMILES for [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate is CCO[C@@H]1C[C@@H]2C[C@@H]([C@@]3(C)[C@H](C)C[C@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H]3C[C@H](O)[C@H](OC(=O)C(C)C)[C@]43CO3)O[C@@H]2O1.

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

The InChIKey is NEMGZSJMBWCSHO-JSAHICEZSA-N. The full InChI is InChI=1S/C30H46O11/c1-8-35-24-11-19-10-22(39-27(19)40-24)28(7)16(4)9-23(38-18(6)32)29(13-36-17(5)31)21(28)12-20(33)25(30(29)14-37-30)41-26(34)15(2)3/h15-16,19-25,27,33H,8-14H2,1-7H3/t16-,19+,20+,21-,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1.

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

[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate has a molecular weight of 582.69 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate is sourced from PubChem (CID 163188355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).