(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one

C13H18O3 — CID 122676830

IUPAC(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one
SMILESCC[C@H]1OC(=O)C2=C(O)C(C)CC=C2[C@@H]1C
InChIInChI=1S/C13H18O3/c1-4-10-8(3)9-6-5-7(2)12(14)11(9)13(15)16-10/h6-8,10,14H,4-5H2,1-3H3/t7?,8-,10+/m0/s1
InChIKeySOKNIHCDKYZSKM-DXEWVWIPSA-N
MW222.28 g/mol
LogP2.74
Rot. Bonds1

About (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one

(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one (PubChem CID 122676830) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one
PubChem CID122676830
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one
SMILESCC[C@H]1OC(=O)C2=C(O)C(C)CC=C2[C@@H]1C
InChIInChI=1S/C13H18O3/c1-4-10-8(3)9-6-5-7(2)12(14)11(9)13(15)16-10/h6-8,10,14H,4-5H2,1-3H3/t7?,8-,10+/m0/s1
InChIKeySOKNIHCDKYZSKM-DXEWVWIPSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one?
The IUPAC name of (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one (CID 122676830) is (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one?
The canonical SMILES for (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one is CC[C@H]1OC(=O)C2=C(O)C(C)CC=C2[C@@H]1C.
What is the InChIKey of (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one?
The InChIKey is SOKNIHCDKYZSKM-DXEWVWIPSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10-8(3)9-6-5-7(2)12(14)11(9)13(15)16-10/h6-8,10,14H,4-5H2,1-3H3/t7?,8-,10+/m0/s1.
What are the key properties of (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one?
(3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-8-hydroxy-4,7-dimethyl-3,4,6,7-tetrahydroisochromen-1-one is sourced from PubChem (CID 122676830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).