[(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

C22H28O5 — CID 162998456

IUPAC[(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
SMILESCC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@H]31)c1ccoc1
InChIInChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19+,21+,22-/m1/s1
InChIKeyDZAYTXGDCMMRGZ-IDACNRTESA-N
MW372.46 g/mol
LogP4.59
Rot. Bonds4

About [(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

[(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 (PubChem CID 162998456) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162998456
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[(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
SMILESCC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@H]31)c1ccoc1
InChIInChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19+,21+,22-/m1/s1
InChIKeyDZAYTXGDCMMRGZ-IDACNRTESA-N
XLogP4.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
(6aR,7S,8R,10aS)-7-[(2R)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162906744
7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162870852
[(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
(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
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]-7,8-dimethyl-3-oxo-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-5-yl] acetate
CID 637285
[(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
[1-(furan-3-yl)-2-(3,8,14-trioxo-2,7,13-trioxapentacyclo[7.5.2.16,10.01,11.04,9]heptadecan-11-yl)ethyl] acetate
CID 163144832
(4aS,5S,6R,8aR)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 7330553
[(1S)-2-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-(furan-3-yl)ethyl] acetate
CID 10947933
[(4aR,5S,6R,8aS)-8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 162998921

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](C[C@@]1(C)[C@H](C)CC[C@@]23COC(=O)C2=CCC[C@H]31)c1ccoc1.
What is the InChIKey of [(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?
The InChIKey is DZAYTXGDCMMRGZ-IDACNRTESA-N. The full InChI is InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19+,21+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 372.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162998456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).