[1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

C29H42O9 — CID 75111198

About [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate

[1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (PubChem CID 75111198) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
• PubChem CID: 75111198
• Molecular Formula: C29H42O9
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
• SMILES: C=CC(C)=CCC1(C)C(C)C(O)C(O)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(C)=O)OC3OC(C)=O
• InChI: InChI=1S/C29H42O9/c1-9-15(3)11-12-28(8)17(5)23(32)24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)13-20(14-22(28)29)37-25(34)16(4)10-2/h9,11,13,16-17,20,22-24,26-27,32-33H,1,10,12,14H2,2-8H3
• InChIKey: WJYKXMBOMMKQKV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?

The IUPAC name of [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (CID 75111198) is [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate.

What is the SMILES notation for [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?

The canonical SMILES for [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is C=CC(C)=CCC1(C)C(C)C(O)C(O)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(C)=O)OC3OC(C)=O.

What is the InChIKey of [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?

The InChIKey is WJYKXMBOMMKQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O9/c1-9-15(3)11-12-28(8)17(5)23(32)24(33)29-21(26(35-18(6)30)38-27(29)36-19(7)31)13-20(14-22(28)29)37-25(34)16(4)10-2/h9,11,13,16-17,20,22-24,26-27,32-33H,1,10,12,14H2,2-8H3.

What are the key properties of [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?

[1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate has a molecular weight of 534.65 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-diacetyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is sourced from PubChem (CID 75111198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).