[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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

C29H44O11 — CID 10793121

About [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 10793121) has the molecular formula C29H44O11 and a molecular weight of 568.66 g/mol. Its IUPAC name is [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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: 10793121
• Molecular Formula: C29H44O11
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.29
• IUPAC Name: [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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: CO[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/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1
• InChIKey: NGGYLLJIBWFQCM-CBDZXSNBSA-N
• XLogP: 2.36
• TPSA: 139.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	2.36
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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 10793121) is [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 CO[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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 NGGYLLJIBWFQCM-CBDZXSNBSA-N. The full InChI is InChI=1S/C29H44O11/c1-14(2)25(33)40-24-19(32)11-20-27(6,21-9-18-10-23(34-7)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32H,8-13H2,1-7H3/t15-,18+,19-,20-,21+,22+,23+,24+,26-,27+,28+,29-/m1/s1.

What are the key properties of [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 568.66 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5S,6aR)-5-methoxy-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 10793121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).