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

C31H44O9 — CID 44584136

IUPAC[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C
InChIInChI=1S/C31H44O9/c1-10-17(3)12-13-30(9)19(5)14-26(36-20(6)32)31-24(28(37-21(7)33)40-29(31)38-22(8)34)15-23(16-25(30)31)39-27(35)18(4)11-2/h10,12,15,18-19,23,25-26,28-29H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,23+,25+,26+,28+,29-,30-,31-/m0/s1
InChIKeyMGXDVAJVXQUVIN-CBBQIVOJSA-N
MW560.68 g/mol
LogP5.19
Rot. Bonds9

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

[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (PubChem CID 44584136) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
PubChem CID44584136
Molecular FormulaC31H44O9
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C
InChIInChI=1S/C31H44O9/c1-10-17(3)12-13-30(9)19(5)14-26(36-20(6)32)31-24(28(37-21(7)33)40-29(31)38-22(8)34)15-23(16-25(30)31)39-27(35)18(4)11-2/h10,12,15,18-19,23,25-26,28-29H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,23+,25+,26+,28+,29-,30-,31-/m0/s1
InChIKeyMGXDVAJVXQUVIN-CBBQIVOJSA-N
XLogP5.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate (CID 44584136) is [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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 [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate is C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC(C)=O)C[C@@H]1C.
What is the InChIKey of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
The InChIKey is MGXDVAJVXQUVIN-CBBQIVOJSA-N. The full InChI is InChI=1S/C31H44O9/c1-10-17(3)12-13-30(9)19(5)14-26(36-20(6)32)31-24(28(37-21(7)33)40-29(31)38-22(8)34)15-23(16-25(30)31)39-27(35)18(4)11-2/h10,12,15,18-19,23,25-26,28-29H,1,11,13-14,16H2,2-9H3/b17-12+/t18?,19-,23+,25+,26+,28+,29-,30-,31-/m0/s1.
What are the key properties of [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate?
[(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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 560.68 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3,10-triacetyloxy-7,8-dimethyl-7-[(2E)-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 44584136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).