1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one

C17H24O3 — CID 10446163

IUPAC1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C17H24O3/c1-11(2)16-13(4)15(10-12(3)18)19-17(20-16)14-8-6-5-7-9-14/h5-9,11,13,15-17H,10H2,1-4H3/t13-,15+,16-,17+/m0/s1
InChIKeyNERNAGHVJWKIBL-PQEBFOHHSA-N
MW276.38 g/mol
LogP3.74
Rot. Bonds4

About 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one

1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one (PubChem CID 10446163) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
PubChem CID10446163
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C
InChIInChI=1S/C17H24O3/c1-11(2)16-13(4)15(10-12(3)18)19-17(20-16)14-8-6-5-7-9-14/h5-9,11,13,15-17H,10H2,1-4H3/t13-,15+,16-,17+/m0/s1
InChIKeyNERNAGHVJWKIBL-PQEBFOHHSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one with MolForge

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Related Compounds

ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
CID 11080139
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
[(4R,5R)-5-[(1R)-1,2-diacetyloxyethyl]-2-phenyl-1,3-dioxolan-4-yl]methyl acetate
CID 23250979
[(2R,4R,5S,6R)-6-[bis(ethylsulfanyl)methyl]-5-methoxy-2-phenyl-1,3-dioxan-4-yl]methanol
CID 44588353
2-phenyl-4-propan-2-yl-1,3-dioxetane
CID 67555130
[(4S,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 719727
[(2R,4R,5R)-5-[(2S,4R,5S)-5-(hydroxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 34174718
methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014
(1R)-1-[(4R,5R,6S)-6-(methoxymethyl)-2-phenyl-5-propan-2-yloxy-1,3-dioxan-4-yl]-2-propan-2-yloxyethanol
CID 145215113
(4S,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxamide
CID 774799
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
ethane;1-[5-hydroxy-6-(hydroxymethyl)-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 91482861

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one?
The IUPAC name of 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one (CID 10446163) is 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one?
The canonical SMILES for 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one is CC(=O)C[C@H]1O[C@@H](c2ccccc2)O[C@@H](C(C)C)[C@H]1C.
What is the InChIKey of 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one?
The InChIKey is NERNAGHVJWKIBL-PQEBFOHHSA-N. The full InChI is InChI=1S/C17H24O3/c1-11(2)16-13(4)15(10-12(3)18)19-17(20-16)14-8-6-5-7-9-14/h5-9,11,13,15-17H,10H2,1-4H3/t13-,15+,16-,17+/m0/s1.
What are the key properties of 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one?
1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one has a molecular weight of 276.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one is sourced from PubChem (CID 10446163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).