(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one

C14H20O3 — CID 132528171

IUPAC(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1CCCC[C@@]21O
InChIInChI=1S/C14H20O3/c1-13(2)7-9(15)12-10(8-13)17-11-5-3-4-6-14(11,12)16/h11,16H,3-8H2,1-2H3/t11-,14-/m0/s1
InChIKeyABSVICMNEZGSDC-FZMZJTMJSA-N
MW236.31 g/mol
LogP2.33
Rot. Bonds

About (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one

(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one (PubChem CID 132528171) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one
PubChem CID132528171
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1CCCC[C@@]21O
InChIInChI=1S/C14H20O3/c1-13(2)7-9(15)12-10(8-13)17-11-5-3-4-6-14(11,12)16/h11,16H,3-8H2,1-2H3/t11-,14-/m0/s1
InChIKeyABSVICMNEZGSDC-FZMZJTMJSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one with MolForge

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Related Compounds

3-Hydroxy-6,6-dimethyl-3-(perfluoropropyl)-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 129743684
3-Hydroxy-6,6-dimethyl-3-trifluoromethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 129743808
ethyl 3-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydro-2H-1-benzofuran-3-carboxylate
CID 12051605
3-Hydroxy-3,6-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 59969146
(5aS,9aR)-9a-hydroxy-2,3,4,5a,6,7,8,9-octahydrodibenzofuran-1-one
CID 163439614
(3S,4R)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
CID 102325314
(3S,4S)-3,4-dihydroxy-2,2,7,7-tetramethyl-3,4,6,8-tetrahydrochromen-5-one
CID 155987628
1-(4-Hydroxy-2-methyl-1-oxaspiro[4.5]dec-2-en-3-yl)ethanone
CID 177512767

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one?
The IUPAC name of (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one (CID 132528171) is (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one.
What is the SMILES notation for (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one?
The canonical SMILES for (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1CCCC[C@@]21O.
What is the InChIKey of (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one?
The InChIKey is ABSVICMNEZGSDC-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20O3/c1-13(2)7-9(15)12-10(8-13)17-11-5-3-4-6-14(11,12)16/h11,16H,3-8H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one?
(5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-9a-hydroxy-3,3-dimethyl-4,5a,6,7,8,9-hexahydro-2H-dibenzofuran-1-one is sourced from PubChem (CID 132528171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).