(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one

C11H16O3 — CID 14262305

IUPAC(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
SMILESCCO[C@@H]1C[C@H]2CCCC(=O)C2=CO1
InChIInChI=1S/C11H16O3/c1-2-13-11-6-8-4-3-5-10(12)9(8)7-14-11/h7-8,11H,2-6H2,1H3/t8-,11+/m1/s1
InChIKeyOLGJSTJJLCRXJM-KCJUWKMLSA-N
MW196.25 g/mol
LogP2.02
Rot. Bonds2

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

(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one (PubChem CID 14262305) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one.

Molecular Properties

Compound Name(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
PubChem CID14262305
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
SMILESCCO[C@@H]1C[C@H]2CCCC(=O)C2=CO1
InChIInChI=1S/C11H16O3/c1-2-13-11-6-8-4-3-5-10(12)9(8)7-14-11/h7-8,11H,2-6H2,1H3/t8-,11+/m1/s1
InChIKeyOLGJSTJJLCRXJM-KCJUWKMLSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4'aR)-spiro[1,3-dioxolane-2,3'-4a,5,6,7-tetrahydro-4H-isochromene]-8'-one
CID 15518893
(3R,4aS)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 134897873
4-Butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90143507
6-(methoxymethoxy)-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 178078393
4-butyl-2-ethoxy-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 14116462
(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
CID 15518895
(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one
CID 15518896
3-(3,3-Diethoxyprop-1-en-2-yl)cyclohexan-1-one
CID 24974272
(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 100948931

Frequently Asked Questions

What is the IUPAC name of (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The IUPAC name of (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one (CID 14262305) is (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one.
What is the SMILES notation for (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The canonical SMILES for (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one is CCO[C@@H]1C[C@H]2CCCC(=O)C2=CO1.
What is the InChIKey of (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
The InChIKey is OLGJSTJJLCRXJM-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-13-11-6-8-4-3-5-10(12)9(8)7-14-11/h7-8,11H,2-6H2,1H3/t8-,11+/m1/s1.
What are the key properties of (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one?
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one has a molecular weight of 196.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one is sourced from PubChem (CID 14262305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).