[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone

C18H18O3 — CID 12023939

IUPAC[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
SMILESCC1(C)O[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H18O3/c1-18(2)20-16(14-11-7-4-8-12-14)17(21-18)15(19)13-9-5-3-6-10-13/h3-12,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyXRFFGSLCMQKBED-IRXDYDNUSA-N
MW282.34 g/mol
LogP3.76
Rot. Bonds3

About [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone

[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone (PubChem CID 12023939) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
PubChem CID12023939
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
SMILESCC1(C)O[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C18H18O3/c1-18(2)20-16(14-11-7-4-8-12-14)17(21-18)15(19)13-9-5-3-6-10-13/h3-12,16-17H,1-2H3/t16-,17-/m0/s1
InChIKeyXRFFGSLCMQKBED-IRXDYDNUSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
phenyl-[(2S,3R)-3-phenyloxiran-2-yl]methanone
CID 728561
[(2S,3R)-3-[4-[(2S,3S)-3-benzoyloxiran-2-yl]phenyl]oxiran-2-yl]-phenylmethanone
CID 135504692
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
[(2S,3R)-3-(4-methylphenyl)oxiran-2-yl]-phenylmethanone
CID 12031052
phenyl-(5-phenyl-2-propan-2-yl-1,3-dioxolan-4-yl)methanone
CID 67914032
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 25018901
(2,4-dibenzoyl-5-methyl-5-phenyloxolan-3-yl)-phenylmethanone
CID 571414
[(2S,3R)-2,3-diphenylcyclopropyl]-phenylmethanone
CID 13111202
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone?
The IUPAC name of [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone (CID 12023939) is [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone?
The canonical SMILES for [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone is CC1(C)O[C@@H](C(=O)c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone?
The InChIKey is XRFFGSLCMQKBED-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2)20-16(14-11-7-4-8-12-14)17(21-18)15(19)13-9-5-3-6-10-13/h3-12,16-17H,1-2H3/t16-,17-/m0/s1.
What are the key properties of [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone?
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone has a molecular weight of 282.34 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone is sourced from PubChem (CID 12023939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).