2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane

C21H34O3 — CID 11977298

IUPAC2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
SMILESC[C@@H](CCCCCOCc1ccccc1)CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-19(14-17-24-21-13-7-9-16-23-21)10-4-3-8-15-22-18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21H,3-4,7-10,13-18H2,1H3/t19-,21?/m0/s1
InChIKeyKMNIMACJNULBAW-ZQRQZVKFSA-N
MW334.50 g/mol
LogP5.33
Rot. Bonds12

About 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane

2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane (PubChem CID 11977298) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane.

Molecular Properties

Compound Name2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
PubChem CID11977298
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
SMILESC[C@@H](CCCCCOCc1ccccc1)CCOC1CCCCO1
InChIInChI=1S/C21H34O3/c1-19(14-17-24-21-13-7-9-16-23-21)10-4-3-8-15-22-18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21H,3-4,7-10,13-18H2,1H3/t19-,21?/m0/s1
InChIKeyKMNIMACJNULBAW-ZQRQZVKFSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
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-(1-phenylmethoxypropan-2-yloxy)ethoxy]oxane
CID 174202600
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
2-[2-[(3S)-3-phenylmethoxybutoxy]ethoxy]oxane
CID 165127390
2-[(3S,7R)-3,7,11-trimethyldodecoxy]oxane
CID 70570325
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
2-[1-(3-phenylmethoxybutoxy)propan-2-yloxy]oxane
CID 174209322
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
2-[(2R)-3,3,3-trifluoro-2-(phenylmethoxymethyl)propoxy]oxane
CID 10495766
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane?
The IUPAC name of 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane (CID 11977298) is 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane.
What is the SMILES notation for 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane?
The canonical SMILES for 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane is C[C@@H](CCCCCOCc1ccccc1)CCOC1CCCCO1.
What is the InChIKey of 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane?
The InChIKey is KMNIMACJNULBAW-ZQRQZVKFSA-N. The full InChI is InChI=1S/C21H34O3/c1-19(14-17-24-21-13-7-9-16-23-21)10-4-3-8-15-22-18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21H,3-4,7-10,13-18H2,1H3/t19-,21?/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane?
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane has a molecular weight of 334.50 g/mol, XLogP of 5.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane is sourced from PubChem (CID 11977298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).