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

C13H20O3 — CID 54688199

IUPAC(3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESCCCC[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C13H20O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h9-10,14H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyNHJHIAVQRXJFHP-ZJUUUORDSA-N
MW224.30 g/mol
LogP3.10
Rot. Bonds3

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

(3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one (PubChem CID 54688199) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one
PubChem CID54688199
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one
SMILESCCCC[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1
InChIInChI=1S/C13H20O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h9-10,14H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyNHJHIAVQRXJFHP-ZJUUUORDSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

8-Hydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one
CID 54704345
(3S,4aR,7S)-7,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 71578565
(3S,4aR)-8-hydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 54688628
5-Hydroxyramulosin
CID 54686464
Ramulosin
CID 54686269
6-Hydroxyramulosin
CID 54707040
Peniciisocoumarin B
CID 145720895
(3R,4aS,6R)-6,8-dihydroxy-3-[(4S)-4-hydroxypentyl]-3,4,4a,5,6,7-hexahydroisochromen-1-one
CID 155526814
Peniciisocoumarin A
CID 145720894
(3R,4S,bR)-3,4,4a,5,6,7-Hexahydro-4,8-dihidroxy-3-methyl-1H-2-benzopyran-1-one
CID 54682786
Ethyl 5-hydroxytricyclo[4.3.1.13,8]undec-4-ene-4-carboxylate
CID 54678668
(3R,4aS)-8-hydroxy-3,7,7-trimethyl-4,4a,5,6-tetrahydro-3H-isochromen-1-one
CID 132991980

Frequently Asked Questions

What is the IUPAC name of (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The IUPAC name of (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one (CID 54688199) is (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one.
What is the SMILES notation for (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The canonical SMILES for (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one is CCCC[C@H]1C[C@H]2CCCC(O)=C2C(=O)O1.
What is the InChIKey of (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one?
The InChIKey is NHJHIAVQRXJFHP-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20O3/c1-2-3-6-10-8-9-5-4-7-11(14)12(9)13(15)16-10/h9-10,14H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one?
(3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one has a molecular weight of 224.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR)-3-butyl-8-hydroxy-3,4,4a,5,6,7-hexahydroisochromen-1-one is sourced from PubChem (CID 54688199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).