(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one

C13H16O3 — CID 70689875

IUPAC(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@@H](C)[C@H](O)[C@@H]2CO1
InChIInChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11-,13+/m1/s1
InChIKeyCHORXUQBNMRTBR-GWOPNVTNSA-N
MW220.27 g/mol
LogP1.60
Rot. Bonds1

About (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one

(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one (PubChem CID 70689875) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one.

Molecular Properties

Compound Name(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one
PubChem CID70689875
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one
SMILESC/C=C/C1=CC2=CC(=O)[C@@H](C)[C@H](O)[C@@H]2CO1
InChIInChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11-,13+/m1/s1
InChIKeyCHORXUQBNMRTBR-GWOPNVTNSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one?
The IUPAC name of (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one (CID 70689875) is (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one.
What is the SMILES notation for (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one?
The canonical SMILES for (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one is C/C=C/C1=CC2=CC(=O)[C@@H](C)[C@H](O)[C@@H]2CO1.
What is the InChIKey of (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one?
The InChIKey is CHORXUQBNMRTBR-GWOPNVTNSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-4-10-5-9-6-12(14)8(2)13(15)11(9)7-16-10/h3-6,8,11,13,15H,7H2,1-2H3/b4-3+/t8-,11-,13+/m1/s1.
What are the key properties of (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one?
(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one has a molecular weight of 220.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one is sourced from PubChem (CID 70689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).