1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol

C14H20O7 — CID 106991076

IUPAC1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)COc1cc2c(cc1CO)OCO2
InChIInChI=1S/C14H20O7/c1-17-2-3-18-7-11(16)8-19-12-5-14-13(20-9-21-14)4-10(12)6-15/h4-5,11,15-16H,2-3,6-9H2,1H3
InChIKeyLDSLTNRQVOWCOR-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.31
Rot. Bonds9

About 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol

1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106991076) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106991076
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)COc1cc2c(cc1CO)OCO2
InChIInChI=1S/C14H20O7/c1-17-2-3-18-7-11(16)8-19-12-5-14-13(20-9-21-14)4-10(12)6-15/h4-5,11,15-16H,2-3,6-9H2,1H3
InChIKeyLDSLTNRQVOWCOR-UHFFFAOYSA-N
XLogP0.31
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988558
6-(3-butoxy-2-hydroxypropoxy)-1,3-benzodioxole-5-carbaldehyde
CID 107263272
1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077
[4-(hydroxymethyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanol
CID 86247130
1-[2-(aminomethyl)-4-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988442
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
[6-(2-methylidenebutoxy)-1,3-benzodioxol-5-yl]methanol
CID 66045725
1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989154

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol (CID 106991076) is 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)COc1cc2c(cc1CO)OCO2.
What is the InChIKey of 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is LDSLTNRQVOWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7/c1-17-2-3-18-7-11(16)8-19-12-5-14-13(20-9-21-14)4-10(12)6-15/h4-5,11,15-16H,2-3,6-9H2,1H3.
What are the key properties of 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol?
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 300.31 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).