3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one

C17H22O2 — CID 100981832

IUPAC3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1C=CC[C@@H](c2ccccc2)O1
InChIInChI=1S/C17H22O2/c1-17(2,3)16(18)12-14-10-7-11-15(19-14)13-8-5-4-6-9-13/h4-10,14-15H,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPTSUIZGTEZYLIN-GJZGRUSLSA-N
MW258.36 g/mol
LogP4.08
Rot. Bonds3

About 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one

3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one (PubChem CID 100981832) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one
PubChem CID100981832
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one
SMILESCC(C)(C)C(=O)C[C@@H]1C=CC[C@@H](c2ccccc2)O1
InChIInChI=1S/C17H22O2/c1-17(2,3)16(18)12-14-10-7-11-15(19-14)13-8-5-4-6-9-13/h4-10,14-15H,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyPTSUIZGTEZYLIN-GJZGRUSLSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one
CID 102335446
1-[(2S,6S)-2-(4-methylphenyl)-3,6-dihydro-2H-pyran-6-yl]propan-2-one
CID 102335441
1-[(2R,6R)-2-naphthalen-1-yl-3,6-dihydro-2H-pyran-6-yl]propan-2-one
CID 102335454
(2R,6S)-2-phenyl-6-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 162538407
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
(2S,6S)-6-hex-1-ynyl-2-phenyl-3,6-dihydro-2H-pyran
CID 100981830
4-phenyloxetane-2-carboxylic acid
CID 20744932
3,3-dimethyl-1-[(1S,3R)-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromen-1-yl]butan-2-one
CID 10970249
(2R,6R)-2-(4-methoxyphenyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 10728184
[(2S,6S)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 155075905
3,3-dimethyl-1-(1-methylselanyl-4-phenylcyclohexyl)butan-2-one
CID 139266394
ethyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-phenyloxan-2-yl]acetate
CID 166448975

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one (CID 100981832) is 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one is CC(C)(C)C(=O)C[C@@H]1C=CC[C@@H](c2ccccc2)O1.
What is the InChIKey of 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one?
The InChIKey is PTSUIZGTEZYLIN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22O2/c1-17(2,3)16(18)12-14-10-7-11-15(19-14)13-8-5-4-6-9-13/h4-10,14-15H,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one?
3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one has a molecular weight of 258.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2S,6R)-2-phenyl-3,6-dihydro-2H-pyran-6-yl]butan-2-one is sourced from PubChem (CID 100981832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).