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

C24H30O7 — CID 23786274

IUPAC[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
SMILESCC(=O)OC(C[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1
InChIInChI=1S/C24H30O7/c1-14-19(30-15(2)25)11-24-13-29-22(27)18(24)6-5-7-21(24)23(14,4)10-20(31-16(3)26)17-8-9-28-12-17/h6,8-9,12,14,19-21H,5,7,10-11,13H2,1-4H3/t14-,19-,20?,21-,23+,24-/m1/s1
InChIKeyRISODYLYNMYPPG-HWEUVANKSA-N
MW430.50 g/mol
LogP4.13
Rot. Bonds5

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

[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate (PubChem CID 23786274) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate.

Molecular Properties

Compound Name[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
PubChem CID23786274
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate
SMILESCC(=O)OC(C[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1
InChIInChI=1S/C24H30O7/c1-14-19(30-15(2)25)11-24-13-29-22(27)18(24)6-5-7-21(24)23(14,4)10-20(31-16(3)26)17-8-9-28-12-17/h6,8-9,12,14,19-21H,5,7,10-11,13H2,1-4H3/t14-,19-,20?,21-,23+,24-/m1/s1
InChIKeyRISODYLYNMYPPG-HWEUVANKSA-N
XLogP4.13
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-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

[(1S)-2-[(6aS,7S,8R,10aS)-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162998456
[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
CID 637285
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
[(5S,6aR,7R,8S,9R,10aS)-9-acetyloxy-7-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3-oxo-1,5,6,6a,7,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
CID 101260318
(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262615
[(3S,4R,4aR,5S,7R,8S,8aR)-8-[2-acetyloxy-2-(furan-3-yl)ethyl]-3,5-dihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 15109174
[9-[2-(furan-3-yl)-2-hydroxyethyl]-9,10,12-trimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-en-7-yl] acetate
CID 162869153
[4-formyl-4-[2-(furan-3-yl)-2-oxoethyl]-5,7a-dimethyl-1a,2,3,3a,5,6,7,7b-octahydronaphtho[1,2-b]oxiren-6-yl] acetate
CID 162973547
(6aR,7R,8S,9R,10aS)-9-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162992378
[5'-(furan-3-yl)-8-methyl-2',3-dioxospiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-10-yl] acetate
CID 162902846
[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate
CID 162915275
[(1R,3S,4R,4aS,5S,7S,8R,8aR)-8-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3,5-dihydroxy-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] acetate
CID 162965851

Frequently Asked Questions

What is the IUPAC name of [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate?
The IUPAC name of [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate (CID 23786274) is [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate.
What is the SMILES notation for [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate?
The canonical SMILES for [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate is CC(=O)OC(C[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]23COC(=O)C2=CCC[C@@H]31)c1ccoc1.
What is the InChIKey of [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate?
The InChIKey is RISODYLYNMYPPG-HWEUVANKSA-N. The full InChI is InChI=1S/C24H30O7/c1-14-19(30-15(2)25)11-24-13-29-22(27)18(24)6-5-7-21(24)23(14,4)10-20(31-16(3)26)17-8-9-28-12-17/h6,8-9,12,14,19-21H,5,7,10-11,13H2,1-4H3/t14-,19-,20?,21-,23+,24-/m1/s1.
What are the key properties of [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate?
[(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate has a molecular weight of 430.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,7R,8S,9R,10aS)-7-[2-acetyloxy-2-(furan-3-yl)ethyl]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-9-yl] acetate is sourced from PubChem (CID 23786274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).