[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate

C24H32O6 — CID 76314545

IUPAC[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC[C@@H]1CC[C@]23[C@H]([C@]1(C)CCC(=C)C=C)CC(=O)C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C
InChIInChI=1S/C24H32O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7,12,15,20-22H,1-2,8-11,13H2,3-6H3/t15-,20+,21+,22-,23-,24-/m1/s1
InChIKeyVXDGLMKJOZOWRO-CHTSXSPUSA-N
MW416.50 g/mol
LogP4.40
Rot. Bonds8

About [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate

[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (PubChem CID 76314545) has the molecular formula C24H32O6 and a molecular weight of 416.50 g/mol. Its IUPAC name is [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
PubChem CID76314545
Molecular FormulaC24H32O6
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Name[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC[C@@H]1CC[C@]23[C@H]([C@]1(C)CCC(=C)C=C)CC(=O)C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C
InChIInChI=1S/C24H32O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7,12,15,20-22H,1-2,8-11,13H2,3-6H3/t15-,20+,21+,22-,23-,24-/m1/s1
InChIKeyVXDGLMKJOZOWRO-CHTSXSPUSA-N
XLogP4.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity811

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The IUPAC name of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (CID 76314545) is [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate.
What is the SMILES notation for [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The canonical SMILES for [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is C[C@@H]1CC[C@]23[C@H]([C@]1(C)CCC(=C)C=C)CC(=O)C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C.
What is the InChIKey of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The InChIKey is VXDGLMKJOZOWRO-CHTSXSPUSA-N. The full InChI is InChI=1S/C24H32O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7,12,15,20-22H,1-2,8-11,13H2,3-6H3/t15-,20+,21+,22-,23-,24-/m1/s1.
What are the key properties of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate has a molecular weight of 416.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is sourced from PubChem (CID 76314545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).