(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one

C23H26O3 — CID 170706758

IUPAC(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one
SMILESC[C@@H]1O[C@H](C2CCCCC2)C(=O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C23H26O3/c1-16-21-14-19(25-15-17-8-4-2-5-9-17)12-13-20(21)22(24)23(26-16)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,16,18,23H,3,6-7,10-11,15H2,1H3/t16-,23+/m0/s1
InChIKeyPJMZDUBIULXZFM-QMHKHESXSA-N
MW350.46 g/mol
LogP5.49
Rot. Bonds4

About (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one

(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one (PubChem CID 170706758) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one.

Molecular Properties

Compound Name(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one
PubChem CID170706758
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one
SMILESC[C@@H]1O[C@H](C2CCCCC2)C(=O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C23H26O3/c1-16-21-14-19(25-15-17-8-4-2-5-9-17)12-13-20(21)22(24)23(26-16)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,16,18,23H,3,6-7,10-11,15H2,1H3/t16-,23+/m0/s1
InChIKeyPJMZDUBIULXZFM-QMHKHESXSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-phenylmethoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142456783
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
CID 68706233
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
5-phenylmethoxy-2-prop-1-ynoxyindene-1,3-dione
CID 139638093
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
3-bromo-6-phenylmethoxy-2,3-dihydrochromen-4-one
CID 19600716
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
4-phenylmethoxypyran-2-one
CID 16637546

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one?
The IUPAC name of (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one (CID 170706758) is (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one.
What is the SMILES notation for (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one?
The canonical SMILES for (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one is C[C@@H]1O[C@H](C2CCCCC2)C(=O)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one?
The InChIKey is PJMZDUBIULXZFM-QMHKHESXSA-N. The full InChI is InChI=1S/C23H26O3/c1-16-21-14-19(25-15-17-8-4-2-5-9-17)12-13-20(21)22(24)23(26-16)18-10-6-3-7-11-18/h2,4-5,8-9,12-14,16,18,23H,3,6-7,10-11,15H2,1H3/t16-,23+/m0/s1.
What are the key properties of (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one?
(1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one has a molecular weight of 350.46 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-cyclohexyl-1-methyl-7-phenylmethoxy-1H-isochromen-4-one is sourced from PubChem (CID 170706758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).