(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one

C9H10O3 — CID 131203971

IUPAC(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one
SMILESO=C1C=CC2=COC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C9H10O3/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-2,4,8-9,11H,3,5H2/t8-,9-/m1/s1
InChIKeyZKQSIIODRNFOSY-RKDXNWHRSA-N
MW166.18 g/mol
LogP0.41
Rot. Bonds

About (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one

(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one (PubChem CID 131203971) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one.

Molecular Properties

Compound Name(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one
PubChem CID131203971
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one
SMILESO=C1C=CC2=COC[C@@H](O)[C@@H]2C1
InChIInChI=1S/C9H10O3/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-2,4,8-9,11H,3,5H2/t8-,9-/m1/s1
InChIKeyZKQSIIODRNFOSY-RKDXNWHRSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one?
The IUPAC name of (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one (CID 131203971) is (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one.
What is the SMILES notation for (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one?
The canonical SMILES for (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one is O=C1C=CC2=COC[C@@H](O)[C@@H]2C1.
What is the InChIKey of (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one?
The InChIKey is ZKQSIIODRNFOSY-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H10O3/c10-7-2-1-6-4-12-5-9(11)8(6)3-7/h1-2,4,8-9,11H,3,5H2/t8-,9-/m1/s1.
What are the key properties of (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one?
(4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one has a molecular weight of 166.18 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-4-hydroxy-3,4,4a,5-tetrahydroisochromen-6-one is sourced from PubChem (CID 131203971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).