(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one

C13H20O3 — CID 15518896

IUPAC(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one
SMILESCO[C@@]1(C)C[C@@H]2C(=CO1)C(=O)CCC2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)6-5-11(14)9-8-16-13(3,15-4)7-10(9)12/h8,10H,5-7H2,1-4H3/t10-,13-/m1/s1
InChIKeySYCYTABZPVFGFK-ZWNOBZJWSA-N
MW224.30 g/mol
LogP2.66
Rot. Bonds1

About (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one

(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one (PubChem CID 15518896) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one.

Molecular Properties

Compound Name(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one
PubChem CID15518896
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one
SMILESCO[C@@]1(C)C[C@@H]2C(=CO1)C(=O)CCC2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)6-5-11(14)9-8-16-13(3,15-4)7-10(9)12/h8,10H,5-7H2,1-4H3/t10-,13-/m1/s1
InChIKeySYCYTABZPVFGFK-ZWNOBZJWSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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
(2E,5R)-5-[2-(2-butyl-1,3-dioxolan-2-yl)propan-2-yl]-2-(methoxymethylidene)cyclohexan-1-one
CID 154967046
(3S,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-one
CID 14262305
(3R,4aS)-3-ethoxy-5,5-dimethyl-4,4a,6,7-tetrahydro-3H-isochromen-8-one
CID 15518895
5',5'-Dimethylspiro[1,3-dioxolane-2,3'-4,4a,6,7-tetrahydroisochromene]-8'-one
CID 21627144
3,4-dihydro-2H-pyran-5-yl-(3-methylcyclohexyl)methanone
CID 104058275
3,4-dihydro-2H-pyran-5-yl-(4-methylcyclohexyl)methanone
CID 104058276
3,4-dihydro-2H-pyran-5-yl-(4-ethylcyclohexyl)methanone
CID 104058348
3,4-dihydro-2H-pyran-5-yl-(4,4-dimethylcyclohexyl)methanone
CID 104058349
3,4-dihydro-2H-pyran-5-yl-(4-propylcyclohexyl)methanone
CID 104058351
3,4-dihydro-2H-pyran-5-yl-(4-propan-2-ylcyclohexyl)methanone
CID 104058352
(4-tert-butylcyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 104058353

Frequently Asked Questions

What is the IUPAC name of (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one?
The IUPAC name of (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one (CID 15518896) is (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one.
What is the SMILES notation for (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one?
The canonical SMILES for (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one is CO[C@@]1(C)C[C@@H]2C(=CO1)C(=O)CCC2(C)C.
What is the InChIKey of (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one?
The InChIKey is SYCYTABZPVFGFK-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)6-5-11(14)9-8-16-13(3,15-4)7-10(9)12/h8,10H,5-7H2,1-4H3/t10-,13-/m1/s1.
What are the key properties of (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one?
(3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one has a molecular weight of 224.30 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS)-3-methoxy-3,5,5-trimethyl-4,4a,6,7-tetrahydroisochromen-8-one is sourced from PubChem (CID 15518896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).