3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol

C18H28O5 — CID 59690882

IUPAC3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol
SMILESCC1(C)COCC(COCC(CO)OCc2ccccc2)OC1
InChIInChI=1S/C18H28O5/c1-18(2)13-21-12-17(23-14-18)11-20-10-16(8-19)22-9-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3
InChIKeyZMULUIYUXVEGPY-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.02
Rot. Bonds8

About 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol

3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol (PubChem CID 59690882) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol
PubChem CID59690882
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol
SMILESCC1(C)COCC(COCC(CO)OCc2ccccc2)OC1
InChIInChI=1S/C18H28O5/c1-18(2)13-21-12-17(23-14-18)11-20-10-16(8-19)22-9-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3
InChIKeyZMULUIYUXVEGPY-UHFFFAOYSA-N
XLogP2.02
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol with MolForge

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Related Compounds

3-ethoxy-2-phenylmethoxypropan-1-ol
CID 154048431
5,5-dimethyl-2-(1-phenylmethoxyethyl)-1,3-dioxane
CID 67722972
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
4-[[3-[3-[3-[3-[(E)-but-2-enoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]-2-phenylmethoxypropoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 175636040
1-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-phenylmethoxypropoxy]-3-[2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 177177408
3-chloro-2-phenylmethoxypropan-1-ol
CID 13356685
2-phenylmethoxy-3-(2-phenylmethoxy-3-prop-2-enoxypropoxy)propan-1-ol
CID 171850384
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
(2S)-3-(3-phenoxypropoxy)-2-phenylmethoxypropan-1-ol
CID 162458936
3-[butyl(dimethyl)silyl]oxy-2-phenylmethoxypropan-1-ol
CID 70144732
(2S)-3-phenyl-2-phenylmethoxypropan-1-ol
CID 11831604
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol?
The IUPAC name of 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol (CID 59690882) is 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol.
What is the SMILES notation for 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol?
The canonical SMILES for 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol is CC1(C)COCC(COCC(CO)OCc2ccccc2)OC1.
What is the InChIKey of 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol?
The InChIKey is ZMULUIYUXVEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-18(2)13-21-12-17(23-14-18)11-20-10-16(8-19)22-9-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3.
What are the key properties of 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol?
3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol has a molecular weight of 324.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-dimethyl-1,4-dioxepan-2-yl)methoxy]-2-phenylmethoxypropan-1-ol is sourced from PubChem (CID 59690882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).