(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione

C20H26O6 — CID 11485268

IUPAC(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@]1(O)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]1COC(=O)C1
InChIInChI=1S/C20H26O6/c1-18(7-6-12-8-16(22)25-10-12)14-5-3-4-13-17(23)26-11-20(13,14)9-15(21)19(18,2)24/h4,12,14,24H,3,5-11H2,1-2H3/t12-,14-,18-,19-,20-/m1/s1
InChIKeyUEZDHJNAPGALTA-CATYURAJSA-N
MW362.42 g/mol
LogP1.94
Rot. Bonds3

About (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione

(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione (PubChem CID 11485268) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione.

Molecular Properties

Compound Name(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
PubChem CID11485268
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@]1(O)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]1COC(=O)C1
InChIInChI=1S/C20H26O6/c1-18(7-6-12-8-16(22)25-10-12)14-5-3-4-13-17(23)26-11-20(13,14)9-15(21)19(18,2)24/h4,12,14,24H,3,5-11H2,1-2H3/t12-,14-,18-,19-,20-/m1/s1
InChIKeyUEZDHJNAPGALTA-CATYURAJSA-N
XLogP1.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione 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

(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
7,8-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
7-(5-hydroxy-3-methylpentyl)-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 162870852
(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
4-[3-[3-[3-(5-oxooxolan-3-yl)propoxy]propoxy]propyl]oxolan-2-one
CID 22737272
(1S,7S,9R,10R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-4,13-diene-3,15-dione
CID 162915943
(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
1,9-bis(5-oxooxolan-3-yl)nonane-3,7-dione
CID 23431265
4-(2,3-dimethylbut-2-enyl)oxolan-2-one
CID 544000
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The IUPAC name of (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione (CID 11485268) is (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione.
What is the SMILES notation for (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The canonical SMILES for (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione is C[C@@]1(O)C(=O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC[C@H]1COC(=O)C1.
What is the InChIKey of (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The InChIKey is UEZDHJNAPGALTA-CATYURAJSA-N. The full InChI is InChI=1S/C20H26O6/c1-18(7-6-12-8-16(22)25-10-12)14-5-3-4-13-17(23)26-11-20(13,14)9-15(21)19(18,2)24/h4,12,14,24H,3,5-11H2,1-2H3/t12-,14-,18-,19-,20-/m1/s1.
What are the key properties of (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
(6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione has a molecular weight of 362.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7R,8S,10aS)-8-hydroxy-7,8-dimethyl-7-[2-[(3R)-5-oxooxolan-3-yl]ethyl]-5,6,6a,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione is sourced from PubChem (CID 11485268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).