(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

C11H16O4 — CID 54708424

IUPAC(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@@H]1[C@H](O)CC(O)=C2C(=O)O[C@H](C)C[C@@H]21
InChIInChI=1S/C11H16O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h5-8,12-13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyGEGLAKDBJQTGDZ-ULAWRXDQSA-N
MW212.24 g/mol
LogP1.15
Rot. Bonds

About (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 54708424) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID54708424
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@@H]1[C@H](O)CC(O)=C2C(=O)O[C@H](C)C[C@@H]21
InChIInChI=1S/C11H16O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h5-8,12-13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyGEGLAKDBJQTGDZ-ULAWRXDQSA-N
XLogP1.15
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one with MolForge

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Related Compounds

8-Hydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
CID 54704345
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 54688628
(3S,4aR,7S)-7,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 71578565
5-Hydroxyramulosin
CID 54686464
Ramulosin
CID 54686269
6-Hydroxyramulosin
CID 54707040
Peniciisocoumarin B
CID 145720895
(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 155526814
3-Methylbutyl 3,5-dihydroxybicyclo[3.3.1]non-2-ene-2-carboxylate
CID 145961927
9,16-Dihydroxy-4,6,8,10-tetramethyl-17-propyl-14,18-dioxatricyclo[11.2.2.14,7]octadec-1(16)-ene-11,15-dione
CID 168288065
(3R,4S,bR)-3,4,4a,5,6,7-Hexahydro-4,8-dihidroxy-3-methyl-1H-2-benzopyran-1-one
CID 54682786
(3R,4R,4aR,6R)-4,8-Dihydroxy-6,7-epoxy-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
CID 101687694

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 54708424) is (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is C[C@@H]1[C@H](O)CC(O)=C2C(=O)O[C@H](C)C[C@@H]21.
What is the InChIKey of (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is GEGLAKDBJQTGDZ-ULAWRXDQSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h5-8,12-13H,3-4H2,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 212.24 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,6R)-6,8-dihydroxy-3,5-dimethyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 54708424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).