(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

C20H26O5 — CID 162906744

IUPAC(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
SMILESC[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O)C1=CC(=O)OC1
InChIInChI=1S/C20H26O5/c1-12-6-7-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)9-15(21)13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16-,19+,20-/m1/s1
InChIKeySEWAMCRXYDZJCV-ACLXAEORSA-N
MW346.42 g/mol
LogP2.54
Rot. Bonds3

About (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

(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 (PubChem CID 162906744) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162906744
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O)C1=CC(=O)OC1
InChIInChI=1S/C20H26O5/c1-12-6-7-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)9-15(21)13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16-,19+,20-/m1/s1
InChIKeySEWAMCRXYDZJCV-ACLXAEORSA-N
XLogP2.54
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162870852
[(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
[5-acetyloxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 72777805
(5R,6aR,7S,8S,10aR)-5-hydroxy-7-[2-[(2S)-2-hydroxy-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 95790231
[(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162900526
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
(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
7,8-dimethyl-7-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262819
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
(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
[(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
methyl 2-[4,5-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-9-oxatricyclo[6.2.2.01,6]dodec-11-en-11-yl]acetate
CID 162986215

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@@H](O)C1=CC(=O)OC1.
What is the InChIKey of (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?
The InChIKey is SEWAMCRXYDZJCV-ACLXAEORSA-N. The full InChI is InChI=1S/C20H26O5/c1-12-6-7-20-11-25-18(23)14(20)4-3-5-16(20)19(12,2)9-15(21)13-8-17(22)24-10-13/h4,8,12,15-16,21H,3,5-7,9-11H2,1-2H3/t12-,15-,16-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162906744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).