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

C24H32O6 — CID 122180083

IUPAC[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)CC[C@@]23C(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
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/h7-8,12,15,20-22H,1,9-11,13H2,2-6H3/b14-8+/t15-,20+,21+,22-,23-,24-/m1/s1
InChIKeyRSQJWXPIJIXDDX-VAPGVGGTSA-N
MW416.51 g/mol
LogP4.26
Rot. Bonds5

About [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (PubChem CID 122180083) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
PubChem CID122180083
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)CC[C@@]23C(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
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/h7-8,12,15,20-22H,1,9-11,13H2,2-6H3/b14-8+/t15-,20+,21+,22-,23-,24-/m1/s1
InChIKeyRSQJWXPIJIXDDX-VAPGVGGTSA-N
XLogP4.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.26
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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

LL-Z 1271alpha
CID 301929
(1S,6R,9R,12S,16R)-6-ethenyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 44178646
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] 3-methylbutanoate
CID 155539108
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] butanoate
CID 155541156
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
CID 155548107
[(1S,3R,5R)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-10-oxo-3,5,6,6a,8,9-hexahydro-1H-benzo[d][2]benzofuran-5-yl] propanoate
CID 155553918
O-Formyloreadone
CID 14433042
[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-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-methylpropanoate
CID 11755249
12-Deacetoxyscalarin 19-Acetate
CID 3012493
[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-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 73346137
[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] butanoate
CID 73349185
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (CID 122180083) is [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is C=C/C(C)=C/C[C@]1(C)[C@H](C)CC[C@@]23C(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The InChIKey is RSQJWXPIJIXDDX-VAPGVGGTSA-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/h7-8,12,15,20-22H,1,9-11,13H2,2-6H3/b14-8+/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-[(2E)-3-methylpenta-2,4-dienyl]-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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.26, 5 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-[(2E)-3-methylpenta-2,4-dienyl]-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is sourced from PubChem (CID 122180083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).