(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one

C12H18O3 — CID 132991980

IUPAC(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one
SMILESC[C@@H]1C[C@@H]2CCC(C)(C)C(O)=C2C(=O)O1
InChIInChI=1S/C12H18O3/c1-7-6-8-4-5-12(2,3)10(13)9(8)11(14)15-7/h7-8,13H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeySTGBGVSOKSRSFS-SFYZADRCSA-N
MW210.27 g/mol
LogP2.57
Rot. Bonds

About (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one

(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one (PubChem CID 132991980) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one.

Molecular Properties

Compound Name(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one
PubChem CID132991980
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one
SMILESC[C@@H]1C[C@@H]2CCC(C)(C)C(O)=C2C(=O)O1
InChIInChI=1S/C12H18O3/c1-7-6-8-4-5-12(2,3)10(13)9(8)11(14)15-7/h7-8,13H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeySTGBGVSOKSRSFS-SFYZADRCSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-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,7S)-7,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 71578565
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 54688628
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
Peniciisocoumarin A
CID 145720894
methyl (3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 132010028
Benzopyran-3-carboxylic acid, (4H)-1-5,6,7,8-tetrahydro-2,4,4,7-tetramethyl-, ethyl ester
CID 140399
(3R,4S,bR)-3,4,4a,5,6,7-Hexahydro-4,8-dihidroxy-3-methyl-1H-2-benzopyran-1-one
CID 54682786

Frequently Asked Questions

What is the IUPAC name of (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one?
The IUPAC name of (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one (CID 132991980) is (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one.
What is the SMILES notation for (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one?
The canonical SMILES for (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one is C[C@@H]1C[C@@H]2CCC(C)(C)C(O)=C2C(=O)O1.
What is the InChIKey of (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one?
The InChIKey is STGBGVSOKSRSFS-SFYZADRCSA-N. The full InChI is InChI=1S/C12H18O3/c1-7-6-8-4-5-12(2,3)10(13)9(8)11(14)15-7/h7-8,13H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one?
(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one is sourced from PubChem (CID 132991980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).