[(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

C24H30O8 — CID 637285

IUPAC[(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
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@](C)(C[C@@H](O)c2ccoc2)[C@H]3C1
InChIInChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23+,24-/m1/s1
InChIKeyQNEVSNMXAPYPNG-OLAFXDAZSA-N
MW446.50 g/mol
LogP3.10
Rot. Bonds5

About [(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

[(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 (PubChem CID 637285) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID637285
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@](C)(C[C@@H](O)c2ccoc2)[C@H]3C1
InChIInChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23+,24-/m1/s1
InChIKeyQNEVSNMXAPYPNG-OLAFXDAZSA-N
XLogP3.10
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[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
[(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
[(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
dimethyl (1R,3S,4aS,5R,6R,8aR)-5-[2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1,6-dicarboxylate
CID 24823484
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
(1R,3S,4aR,5R,6R,8aR)-6-(carboxymethyl)-5-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-3-hydroxy-5,8a-dimethyl-4-oxo-2,3,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 68625765
7-[2-(furan-3-yl)-2-hydroxyethyl]-3,11-dihydroxy-13-methylspiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-8-one
CID 75216004
6-[2-(furan-3-yl)-2-hydroxyethyl]-2a-(hydroxymethyl)-6,7-dimethyl-1,3,4,5,5a,7,8,9-octahydronaphtho[8,8a-b]oxet-9-ol
CID 85274643
(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
CID 132541627
methyl 3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 14037446

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C=C2C(=O)OC[C@]23C[C@@H](OC(C)=O)[C@@H](C)[C@](C)(C[C@@H](O)c2ccoc2)[C@H]3C1.
What is the InChIKey of [(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?
The InChIKey is QNEVSNMXAPYPNG-OLAFXDAZSA-N. The full InChI is InChI=1S/C24H30O8/c1-13-20(32-15(3)26)10-24-12-30-22(28)18(24)7-17(31-14(2)25)8-21(24)23(13,4)9-19(27)16-5-6-29-11-16/h5-7,11,13,17,19-21,27H,8-10,12H2,1-4H3/t13-,17-,19-,20-,21-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 637285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).