(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene

C15H22O2 — CID 177207233

IUPAC(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene
SMILESCCCC[C@H]1OCc2cc(OC)ccc2[C@H]1C
InChIInChI=1S/C15H22O2/c1-4-5-6-15-11(2)14-8-7-13(16-3)9-12(14)10-17-15/h7-9,11,15H,4-6,10H2,1-3H3/t11-,15-/m1/s1
InChIKeyKFBQIIRBBPCTDI-IAQYHMDHSA-N
MW234.34 g/mol
LogP3.89
Rot. Bonds4

About (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene

(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene (PubChem CID 177207233) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene
PubChem CID177207233
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene
SMILESCCCC[C@H]1OCc2cc(OC)ccc2[C@H]1C
InChIInChI=1S/C15H22O2/c1-4-5-6-15-11(2)14-8-7-13(16-3)9-12(14)10-17-15/h7-9,11,15H,4-6,10H2,1-3H3/t11-,15-/m1/s1
InChIKeyKFBQIIRBBPCTDI-IAQYHMDHSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 106778477
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CID 150061489
(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 155125158
1-[(E)-2-(2-bromo-5-methoxyphenyl)ethenyl]-5-methoxy-1,3-dihydro-2-benzofuran
CID 154711366
1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
CID 137402862
9-hexyl-3,6-dimethoxy-9H-xanthene
CID 71740306
(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
4,7-dimethoxy-3,4-dihydro-1H-isochromene
CID 14530781
8-methoxy-2,3,4,4a,6,10b-hexahydro-1H-isochromeno[4,3-b]pyridine
CID 177207224
(4S)-2-butyl-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 104946892
4-butyl-7-methoxy-3-methylidene-4H-chromen-2-one
CID 70690566
[(3S,4S)-4-amino-3-methyl-3,4-dihydro-1H-isochromen-7-yl] acetate
CID 134221370

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene (CID 177207233) is (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene is CCCC[C@H]1OCc2cc(OC)ccc2[C@H]1C.
What is the InChIKey of (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is KFBQIIRBBPCTDI-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-6-15-11(2)14-8-7-13(16-3)9-12(14)10-17-15/h7-9,11,15H,4-6,10H2,1-3H3/t11-,15-/m1/s1.
What are the key properties of (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene?
(3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 234.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-butyl-7-methoxy-4-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 177207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).