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

C31H44O10 — CID 72764129

IUPAC[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
SMILESC=CC(C)=CCC1(C)C(C)C(OC(C)=O)C(O)C23C(=CC(OC(=O)CC(C)C)CC12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3
InChIKeyFKSLEDQKNYSZPO-UHFFFAOYSA-N
MW576.68 g/mol
LogP4.16
Rot. Bonds9

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

[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate (PubChem CID 72764129) has the molecular formula C31H44O10 and a molecular weight of 576.68 g/mol. Its IUPAC name is [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
PubChem CID72764129
Molecular FormulaC31H44O10
Molecular Weight576.68 g/mol
Exact Mass576.29
IUPAC Name[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate
SMILESC=CC(C)=CCC1(C)C(C)C(OC(C)=O)C(O)C23C(=CC(OC(=O)CC(C)C)CC12)C(OC(C)=O)OC3OC(C)=O
InChIInChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3
InChIKeyFKSLEDQKNYSZPO-UHFFFAOYSA-N
XLogP4.16
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate?
The IUPAC name of [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate (CID 72764129) is [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate.
What is the SMILES notation for [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate?
The canonical SMILES for [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate is C=CC(C)=CCC1(C)C(C)C(OC(C)=O)C(O)C23C(=CC(OC(=O)CC(C)C)CC12)C(OC(C)=O)OC3OC(C)=O.
What is the InChIKey of [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate?
The InChIKey is FKSLEDQKNYSZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O10/c1-10-17(4)11-12-30(9)18(5)26(37-19(6)32)27(36)31-23(28(38-20(7)33)41-29(31)39-21(8)34)14-22(15-24(30)31)40-25(35)13-16(2)3/h10-11,14,16,18,22,24,26-29,36H,1,12-13,15H2,2-9H3.
What are the key properties of [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate?
[1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate has a molecular weight of 576.68 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,9-triacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 3-methylbutanoate is sourced from PubChem (CID 72764129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).