(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

C10H14O3 — CID 54688628

IUPAC(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyXQHOYOKXFNTNQZ-NKWVEPMBSA-N
MW182.22 g/mol
LogP1.93
Rot. Bonds

About (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one

(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 54688628) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID54688628
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESC[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyXQHOYOKXFNTNQZ-NKWVEPMBSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 54688628) is (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is C[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1.
What is the InChIKey of (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is XQHOYOKXFNTNQZ-NKWVEPMBSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h6-7,11H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 54688628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).