(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one

C10H12O4 — CID 132523654

IUPAC(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
SMILESC[C@@H]1C[C@H]2C(=C(O)C=C[C@H]2O)C(=O)O1
InChIInChI=1S/C10H12O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5-7,11-12H,4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyLILRKZYCRFCTHF-FSDSQADBSA-N
MW196.20 g/mol
LogP0.68
Rot. Bonds

About (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one

(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one (PubChem CID 132523654) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
PubChem CID132523654
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
SMILESC[C@@H]1C[C@H]2C(=C(O)C=C[C@H]2O)C(=O)O1
InChIInChI=1S/C10H12O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5-7,11-12H,4H2,1H3/t5-,6-,7-/m1/s1
InChIKeyLILRKZYCRFCTHF-FSDSQADBSA-N
XLogP0.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxyramulosin
CID 54686464
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CID 54687367
trans-5,6-Dihydro-5-hydroxymethyl-6-methyl-1h,3h-pyrano[3,4-c]-pyran-1-one
CID 102584183
diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
CID 122368755
4-hydroxy-6-methyl-3-[(3S)-oxan-3-yl]pyran-2-one
CID 134947861
(3R,4aS)-8-hydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
CID 54707042
(3S,4aS)-8-hydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one
CID 54712634
4-(hydroxymethyl)-3-methyl-4,6-dihydro-3H-pyrano[3,4-c]pyran-8-one
CID 76100687
3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one
CID 90346614
4a,10,10a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
CID 121267581
6-Hydroxy-2-oxabicyclo[3.3.1]non-7-en-3-one
CID 122218217
(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one
CID 122676830

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The IUPAC name of (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one (CID 132523654) is (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one.
What is the SMILES notation for (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The canonical SMILES for (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one is C[C@@H]1C[C@H]2C(=C(O)C=C[C@H]2O)C(=O)O1.
What is the InChIKey of (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
The InChIKey is LILRKZYCRFCTHF-FSDSQADBSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5-7,11-12H,4H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one?
(3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one has a molecular weight of 196.20 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,5R)-5,8-dihydroxy-3-methyl-3,4,4a,5-tetrahydroisochromen-1-one is sourced from PubChem (CID 132523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).