[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate

C20H32O6 — CID 18647593

IUPAC[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
SMILESCOC(CCCCCOC[C@H](COCc1ccccc1)OC(C)=O)OC
InChIInChI=1S/C20H32O6/c1-17(21)26-19(16-25-14-18-10-6-4-7-11-18)15-24-13-9-5-8-12-20(22-2)23-3/h4,6-7,10-11,19-20H,5,8-9,12-16H2,1-3H3/t19-/m1/s1
InChIKeySADBIMXHGFFMPI-LJQANCHMSA-N
MW368.47 g/mol
LogP3.33
Rot. Bonds15

About [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate

[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate (PubChem CID 18647593) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
PubChem CID18647593
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
SMILESCOC(CCCCCOC[C@H](COCc1ccccc1)OC(C)=O)OC
InChIInChI=1S/C20H32O6/c1-17(21)26-19(16-25-14-18-10-6-4-7-11-18)15-24-13-9-5-8-12-20(22-2)23-3/h4,6-7,10-11,19-20H,5,8-9,12-16H2,1-3H3/t19-/m1/s1
InChIKeySADBIMXHGFFMPI-LJQANCHMSA-N
XLogP3.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
(2-oxo-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217133
(4-hydroperoxy-4-methoxybutoxy)methylbenzene
CID 102051032
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
CID 124566755
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
(2-hydroxy-14-phenylmethoxytetradec-3-yn-5-yl) acetate
CID 46217132
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
CID 168985559
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate (CID 18647593) is [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate is COC(CCCCCOC[C@H](COCc1ccccc1)OC(C)=O)OC.
What is the InChIKey of [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate?
The InChIKey is SADBIMXHGFFMPI-LJQANCHMSA-N. The full InChI is InChI=1S/C20H32O6/c1-17(21)26-19(16-25-14-18-10-6-4-7-11-18)15-24-13-9-5-8-12-20(22-2)23-3/h4,6-7,10-11,19-20H,5,8-9,12-16H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate?
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate has a molecular weight of 368.47 g/mol, XLogP of 3.33, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate is sourced from PubChem (CID 18647593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).