2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone

C15H20O5 — CID 101010065

IUPAC2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](CC(=O)c2ccccc2)O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13(14(20-15)12(18)9-16)8-11(17)10-6-4-3-5-7-10/h3-7,12-14,16,18H,8-9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyDXXFTJSBCVNVDN-MGPQQGTHSA-N
MW280.32 g/mol
LogP1.13
Rot. Bonds5

About 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone

2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone (PubChem CID 101010065) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
PubChem CID101010065
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone
SMILESCC1(C)O[C@H]([C@H](O)CO)[C@@H](CC(=O)c2ccccc2)O1
InChIInChI=1S/C15H20O5/c1-15(2)19-13(14(20-15)12(18)9-16)8-11(17)10-6-4-3-5-7-10/h3-7,12-14,16,18H,8-9H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyDXXFTJSBCVNVDN-MGPQQGTHSA-N
XLogP1.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone?
The IUPAC name of 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone (CID 101010065) is 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone is CC1(C)O[C@H]([C@H](O)CO)[C@@H](CC(=O)c2ccccc2)O1.
What is the InChIKey of 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone?
The InChIKey is DXXFTJSBCVNVDN-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2)19-13(14(20-15)12(18)9-16)8-11(17)10-6-4-3-5-7-10/h3-7,12-14,16,18H,8-9H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone?
2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone has a molecular weight of 280.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylethanone is sourced from PubChem (CID 101010065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).