(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde

C11H10O4 — CID 44577733

IUPAC(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
SMILESC[C@@H]1Cc2c(C=O)ccc(O)c2C(=O)O1
InChIInChI=1S/C11H10O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,5-6,13H,4H2,1H3/t6-/m1/s1
InChIKeyPTNGWSBREHHWFF-ZCFIWIBFSA-N
MW206.20 g/mol
LogP1.31
Rot. Bonds1

About (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde

(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde (PubChem CID 44577733) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde.

Molecular Properties

Compound Name(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
PubChem CID44577733
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
SMILESC[C@@H]1Cc2c(C=O)ccc(O)c2C(=O)O1
InChIInChI=1S/C11H10O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,5-6,13H,4H2,1H3/t6-/m1/s1
InChIKeyPTNGWSBREHHWFF-ZCFIWIBFSA-N
XLogP1.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 163116437
8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
4-bromo-7-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-6-carbaldehyde
CID 83901384
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
CID 163050525
(3R)-5-hydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 156581496
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608

Frequently Asked Questions

What is the IUPAC name of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde?
The IUPAC name of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde (CID 44577733) is (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde.
What is the SMILES notation for (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde?
The canonical SMILES for (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde is C[C@@H]1Cc2c(C=O)ccc(O)c2C(=O)O1.
What is the InChIKey of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde?
The InChIKey is PTNGWSBREHHWFF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H10O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,5-6,13H,4H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde?
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde has a molecular weight of 206.20 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde is sourced from PubChem (CID 44577733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).