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

C22H28O6 — CID 44575646

IUPAC[(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-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@]23CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C3C1
InChIInChI=1S/C22H28O6/c1-13-4-7-22-12-27-20(25)17(22)9-16(28-14(2)23)10-18(22)21(13,3)6-5-15-8-19(24)26-11-15/h8-9,13,16,18H,4-7,10-12H2,1-3H3/t13-,16-,18?,21+,22-/m1/s1
InChIKeyALSAICPZWKIBDE-MCWFYWOVSA-N
MW388.46 g/mol
LogP3.11
Rot. Bonds4

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

[(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate (PubChem CID 44575646) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
PubChem CID44575646
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-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@]23CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C3C1
InChIInChI=1S/C22H28O6/c1-13-4-7-22-12-27-20(25)17(22)9-16(28-14(2)23)10-18(22)21(13,3)6-5-15-8-19(24)26-11-15/h8-9,13,16,18H,4-7,10-12H2,1-3H3/t13-,16-,18?,21+,22-/m1/s1
InChIKeyALSAICPZWKIBDE-MCWFYWOVSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate?
The IUPAC name of [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate (CID 44575646) is [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-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@]23CC[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)C3C1.
What is the InChIKey of [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate?
The InChIKey is ALSAICPZWKIBDE-MCWFYWOVSA-N. The full InChI is InChI=1S/C22H28O6/c1-13-4-7-22-12-27-20(25)17(22)9-16(28-14(2)23)10-18(22)21(13,3)6-5-15-8-19(24)26-11-15/h8-9,13,16,18H,4-7,10-12H2,1-3H3/t13-,16-,18?,21+,22-/m1/s1.
What are the key properties of [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate?
[(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7S,8R,10aS)-7,8-dimethyl-3-oxo-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 44575646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).