[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

C34H48O11 — CID 70698304

About [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate

[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (PubChem CID 70698304) has the molecular formula C34H48O11 and a molecular weight of 632.75 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
• PubChem CID: 70698304
• Molecular Formula: C34H48O11
• Molecular Weight: 632.75 g/mol
• Exact Mass: 632.32
• IUPAC Name: [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate
• SMILES: C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO
• InChI: InChI=1S/C34H48O11/c1-8-10-11-12-13-14-15-16-28(37)43-24-17-25-31(41-22(5)35)44-32(42-23(6)36)34(25)27(18-24)33(7,21(4)29(38)30(34)39)19-26(45-40)20(3)9-2/h9,13-17,21,24,26-27,29-32,38-40H,2-3,8,10-12,18-19H2,1,4-7H3/b14-13+,16-15-/t21-,24+,26+,27+,29-,30-,31+,32-,33-,34-/m1/s1
• InChIKey: SHPSAYQITLDCQK-SVPIXTTASA-N
• XLogP: 4.70
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The IUPAC name of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate (CID 70698304) is [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate.

What is the SMILES notation for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The canonical SMILES for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO.

What is the InChIKey of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

The InChIKey is SHPSAYQITLDCQK-SVPIXTTASA-N. The full InChI is InChI=1S/C34H48O11/c1-8-10-11-12-13-14-15-16-28(37)43-24-17-25-31(41-22(5)35)44-32(42-23(6)36)34(25)27(18-24)33(7,21(4)29(38)30(34)39)19-26(45-40)20(3)9-2/h9,13-17,21,24,26-27,29-32,38-40H,2-3,8,10-12,18-19H2,1,4-7H3/b14-13+,16-15-/t21-,24+,26+,27+,29-,30-,31+,32-,33-,34-/m1/s1.

What are the key properties of [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate?

[(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate has a molecular weight of 632.75 g/mol, XLogP of 4.70, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6aS,7S,8S,9R,10S,10aS)-1,3-diacetyloxy-7-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-9,10-dihydroxy-7,8-dimethyl-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2Z,4E)-deca-2,4-dienoate is sourced from PubChem (CID 70698304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).