[(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate

C28H42O8 — CID 11755920

About [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate

[(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate (PubChem CID 11755920) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

• Compound Name: [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate
• PubChem CID: 11755920
• Molecular Formula: C28H42O8
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.29
• IUPAC Name: [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate
• SMILES: C=C1[C@@H]2[C@H](OC(=O)C(C)CC)OC(=O)C([C@H](C)OC(C)=O)[C@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC
• InChI: InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20-,21+,23-,24?,25-,28+/m0/s1
• InChIKey: BYLJOPYWVHDOGY-ZRWRUWEPSA-N
• XLogP: 4.76
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate?

The IUPAC name of [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate (CID 11755920) is [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate.

What is the SMILES notation for [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate?

The canonical SMILES for [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate is C=C1[C@@H]2[C@H](OC(=O)C(C)CC)OC(=O)C([C@H](C)OC(C)=O)[C@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC.

What is the InChIKey of [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate?

The InChIKey is BYLJOPYWVHDOGY-ZRWRUWEPSA-N. The full InChI is InChI=1S/C28H42O8/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)28(35-26(31)16(6)11-2)36-27(32)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,28H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20-,21+,23-,24?,25-,28+/m0/s1.

What are the key properties of [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate?

[(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aS,5S,7R,8aR)-4-[(1S)-1-acetyloxyethyl]-1-(2-methylbutanoyloxy)-8-methylidene-3-oxo-5-propan-2-yl-4,4a,5,6,7,8a-hexahydro-1H-isochromen-7-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 11755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).