5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C24H26O5 — CID 51359448

IUPAC5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCOc1ccc(C2OC(CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C24H26O5/c1-24(2)28-20-15-19(12-9-16-7-5-4-6-8-16)27-22(21(20)23(25)29-24)17-10-13-18(26-3)14-11-17/h4-8,10-11,13-14,19,22H,9,12,15H2,1-3H3
InChIKeyOOHLAKRSBDGQSK-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.72
Rot. Bonds5

About 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51359448) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51359448
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCOc1ccc(C2OC(CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1
InChIInChI=1S/C24H26O5/c1-24(2)28-20-15-19(12-9-16-7-5-4-6-8-16)27-22(21(20)23(25)29-24)17-10-13-18(26-3)14-11-17/h4-8,10-11,13-14,19,22H,9,12,15H2,1-3H3
InChIKeyOOHLAKRSBDGQSK-UHFFFAOYSA-N
XLogP4.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51359448) is 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is COc1ccc(C2OC(CCc3ccccc3)CC3=C2C(=O)OC(C)(C)O3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is OOHLAKRSBDGQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-24(2)28-20-15-19(12-9-16-7-5-4-6-8-16)27-22(21(20)23(25)29-24)17-10-13-18(26-3)14-11-17/h4-8,10-11,13-14,19,22H,9,12,15H2,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 394.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51359448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).