3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

C24H26O5 — CID 118131486

IUPAC3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1ccc(C2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H26O5/c1-14(25)20-19(17-8-6-7-9-18(17)21(26)27-20)15-10-12-16(13-11-15)22-28-23(2,3)24(4,5)29-22/h6-14,22,25H,1-5H3
InChIKeyXEEQXXJDJIIACP-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.12
Rot. Bonds3

About 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one

3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (PubChem CID 118131486) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
PubChem CID118131486
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
SMILESCC(O)c1oc(=O)c2ccccc2c1-c1ccc(C2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C24H26O5/c1-14(25)20-19(17-8-6-7-9-18(17)21(26)27-20)15-10-12-16(13-11-15)22-28-23(2,3)24(4,5)29-22/h6-14,22,25H,1-5H3
InChIKeyXEEQXXJDJIIACP-UHFFFAOYSA-N
XLogP5.12
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The IUPAC name of 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one (CID 118131486) is 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The canonical SMILES for 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is CC(O)c1oc(=O)c2ccccc2c1-c1ccc(C2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
The InChIKey is XEEQXXJDJIIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-14(25)20-19(17-8-6-7-9-18(17)21(26)27-20)15-10-12-16(13-11-15)22-28-23(2,3)24(4,5)29-22/h6-14,22,25H,1-5H3.
What are the key properties of 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one?
3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one has a molecular weight of 394.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one is sourced from PubChem (CID 118131486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).