(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one

C11H12O4 — CID 14807793

IUPAC(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2c(CO)ccc(O)c2C(=O)O1
InChIInChI=1S/C11H12O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,6,12-13H,4-5H2,1H3/t6-/m1/s1
InChIKeyOALPOISXSLLKCP-ZCFIWIBFSA-N
MW208.21 g/mol
LogP0.99
Rot. Bonds1

About (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one

(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 14807793) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID14807793
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
SMILESC[C@@H]1Cc2c(CO)ccc(O)c2C(=O)O1
InChIInChI=1S/C11H12O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,6,12-13H,4-5H2,1H3/t6-/m1/s1
InChIKeyOALPOISXSLLKCP-ZCFIWIBFSA-N
XLogP0.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one (CID 14807793) is (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one is C[C@@H]1Cc2c(CO)ccc(O)c2C(=O)O1.
What is the InChIKey of (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is OALPOISXSLLKCP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,6,12-13H,4-5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 208.21 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 14807793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).