cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one

C19H26O4 — CID 129404805

IUPACcis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
SMILESCOC(OC)C(=O)[C@H]1CCC[C@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyPKGIMYRNJHTOPW-HOTGVXAUSA-N
MW318.41 g/mol
LogP3.18
Rot. Bonds8

About cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one

cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one (PubChem CID 129404805) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
PubChem CID129404805
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namecis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
SMILESCOC(OC)C(=O)[C@H]1CCC[C@H](CCCc2ccccc2)C1=O
InChIInChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyPKGIMYRNJHTOPW-HOTGVXAUSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

trans-(2S,6S)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one
CID 129404807
trans-(1S,3S)-3-benzyl-2-oxocyclohexane-1-carboxylic acid
CID 102419759
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
trans-(2S,6R)-2-[(2S)-butan-2-yl]-6-(2,2-dimethoxyacetyl)cyclohexan-1-one
CID 125470769
methyl 2-(4-phenylbutyl)cyclopentane-1-carboxylate
CID 70055348
1-cyclohexyl-1-methoxy-5-phenylpentan-2-ol
CID 116756419
2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786
methyl 3-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 54291648
2-(3-phenylpropoxy)cyclopentane-1-carboxylic acid
CID 114989996
1-methoxy-7-[2-(5-phenylpent-1-enyl)cyclopentyl]hept-5-en-1-ol
CID 123550765
2-[(1R)-2-(6-phenylhexyl)cyclopentyl]ethanol
CID 142188842

Frequently Asked Questions

What is the IUPAC name of cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one (CID 129404805) is cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one is COC(OC)C(=O)[C@H]1CCC[C@H](CCCc2ccccc2)C1=O.
What is the InChIKey of cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
The InChIKey is PKGIMYRNJHTOPW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26O4/c1-22-19(23-2)18(21)16-13-7-12-15(17(16)20)11-6-10-14-8-4-3-5-9-14/h3-5,8-9,15-16,19H,6-7,10-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one?
cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one has a molecular weight of 318.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-(2,2-dimethoxyacetyl)-6-(3-phenylpropyl)cyclohexan-1-one is sourced from PubChem (CID 129404805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).