3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one

C18H20O3 — CID 11000575

IUPAC3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCC(C)(O)c1oc(=O)c2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C18H20O3/c1-18(2,20)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)21-16/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKeyVEHUJTRVFGDFHS-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.41
Rot. Bonds2

About 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one

3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one (PubChem CID 11000575) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one
PubChem CID11000575
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCC(C)(O)c1oc(=O)c2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C18H20O3/c1-18(2,20)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)21-16/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKeyVEHUJTRVFGDFHS-UHFFFAOYSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one (CID 11000575) is 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one is CC(C)(O)c1oc(=O)c2c(c1-c1ccccc1)CCCC2.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one?
The InChIKey is VEHUJTRVFGDFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,20)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)17(19)21-16/h3-5,8-9,20H,6-7,10-11H2,1-2H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one?
3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one has a molecular weight of 284.36 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-4-phenyl-5,6,7,8-tetrahydroisochromen-1-one is sourced from PubChem (CID 11000575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).