(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one

C13H20O3 — CID 15518895

IUPAC(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
SMILESCCO[C@H]1C[C@@H]2C(=CO1)C(=O)CCC2(C)C
InChIInChI=1S/C13H20O3/c1-4-15-12-7-10-9(8-16-12)11(14)5-6-13(10,2)3/h8,10,12H,4-7H2,1-3H3/t10-,12-/m1/s1
InChIKeyIYLIIYDIVOPIIH-ZYHUDNBSSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds2

About (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one

(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one (PubChem CID 15518895) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one.

Molecular Properties

Compound Name(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
PubChem CID15518895
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
SMILESCCO[C@H]1C[C@@H]2C(=CO1)C(=O)CCC2(C)C
InChIInChI=1S/C13H20O3/c1-4-15-12-7-10-9(8-16-12)11(14)5-6-13(10,2)3/h8,10,12H,4-7H2,1-3H3/t10-,12-/m1/s1
InChIKeyIYLIIYDIVOPIIH-ZYHUDNBSSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4aS)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 134897873
6-(1-Ethoxyethoxymethylidene)-2,2,3-trimethylcyclohexan-1-one
CID 70458352
(5S,5aR,6S,9aS)-5-ethoxy-9,9-dimethyl-6-prop-1-en-2-yl-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
CID 170070098
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 14262305
(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one
CID 15518896
5',5'-Dimethylspiro[1,3-dioxolane-2,3'-4,4a,6,7-tetrahydroisochromene]-8'-one
CID 21627144
(3R,4aR,7R)-7-(4,4-dimethylcyclohexen-1-yl)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 100948931
3,4-dihydro-2H-pyran-5-yl-(2,2-dimethylcyclohexyl)methanone
CID 107187414
5-Ethoxy-9-methylidene-2,3,5,5a,6,7,8,9a-octahydrocyclopenta[c]isochromen-1-one
CID 163232777

Frequently Asked Questions

What is the IUPAC name of (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one?
The IUPAC name of (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one (CID 15518895) is (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one.
What is the SMILES notation for (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one?
The canonical SMILES for (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one is CCO[C@H]1C[C@@H]2C(=CO1)C(=O)CCC2(C)C.
What is the InChIKey of (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one?
The InChIKey is IYLIIYDIVOPIIH-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-15-12-7-10-9(8-16-12)11(14)5-6-13(10,2)3/h8,10,12H,4-7H2,1-3H3/t10-,12-/m1/s1.
What are the key properties of (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one?
(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one has a molecular weight of 224.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one is sourced from PubChem (CID 15518895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).