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

C21H28O4 — CID 53299604

IUPAC(5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C21H28O4/c1-14(2)12-16-13-18-19(20(22)25-21(3,4)24-18)17(23-16)11-10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyBETNGNFLTVWULQ-SJORKVTESA-N
MW344.45 g/mol
LogP4.39
Rot. Bonds5

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

(5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 53299604) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID53299604
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1
InChIInChI=1S/C21H28O4/c1-14(2)12-16-13-18-19(20(22)25-21(3,4)24-18)17(23-16)11-10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1
InChIKeyBETNGNFLTVWULQ-SJORKVTESA-N
XLogP4.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 53299604) is (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC(C)C[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](CCc2ccccc2)O1.
What is the InChIKey of (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is BETNGNFLTVWULQ-SJORKVTESA-N. The full InChI is InChI=1S/C21H28O4/c1-14(2)12-16-13-18-19(20(22)25-21(3,4)24-18)17(23-16)11-10-15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 344.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-2,2-dimethyl-7-(2-methylpropyl)-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 53299604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).