(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one

C21H32O4 — CID 139931637

IUPAC(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCOCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C21H32O4/c1-4-18(22)21(2,3)19(25-20-12-8-9-14-24-20)13-15-23-16-17-10-6-5-7-11-17/h5-7,10-11,19-20H,4,8-9,12-16H2,1-3H3/t19-,20?/m0/s1
InChIKeyVYTWEILHILRIGP-XJDOXCRVSA-N
MW348.48 g/mol
LogP4.51
Rot. Bonds10

About (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one

(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one (PubChem CID 139931637) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one.

Molecular Properties

Compound Name(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
PubChem CID139931637
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCOCc1ccccc1)OC1CCCCO1
InChIInChI=1S/C21H32O4/c1-4-18(22)21(2,3)19(25-20-12-8-9-14-24-20)13-15-23-16-17-10-6-5-7-11-17/h5-7,10-11,19-20H,4,8-9,12-16H2,1-3H3/t19-,20?/m0/s1
InChIKeyVYTWEILHILRIGP-XJDOXCRVSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
ethyl (2S)-2-[(2S)-oxan-2-yl]oxy-4-phenylbutanoate
CID 139682584
(5S)-5-(oxan-2-yloxy)-6-phenylmethoxyhexan-1-ol
CID 10590934
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-(2-phenylmethoxyethyl)oxolane;propane-2,2-diol
CID 156747530

Frequently Asked Questions

What is the IUPAC name of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The IUPAC name of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one (CID 139931637) is (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one.
What is the SMILES notation for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The canonical SMILES for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one is CCC(=O)C(C)(C)[C@H](CCOCc1ccccc1)OC1CCCCO1.
What is the InChIKey of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
The InChIKey is VYTWEILHILRIGP-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-18(22)21(2,3)19(25-20-12-8-9-14-24-20)13-15-23-16-17-10-6-5-7-11-17/h5-7,10-11,19-20H,4,8-9,12-16H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one?
(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one has a molecular weight of 348.48 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one is sourced from PubChem (CID 139931637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).