2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C39H53FO5 — CID 135061122

IUPAC2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H53FO5/c1-2-3-4-5-6-7-8-9-10-20-27-42-39-38(44-30-34-25-18-13-19-26-34)37(43-29-33-23-16-12-17-24-33)36(40)35(45-39)31-41-28-32-21-14-11-15-22-32/h11-19,21-26,35-39H,2-10,20,27-31H2,1H3
InChIKeyHHNNNHOFPAKNIA-UHFFFAOYSA-N
MW620.85 g/mol
LogP9.37
Rot. Bonds22

About 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 135061122) has the molecular formula C39H53FO5 and a molecular weight of 620.85 g/mol. Its IUPAC name is 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID135061122
Molecular FormulaC39H53FO5
Molecular Weight620.85 g/mol
Exact Mass620.39
IUPAC Name2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H53FO5/c1-2-3-4-5-6-7-8-9-10-20-27-42-39-38(44-30-34-25-18-13-19-26-34)37(43-29-33-23-16-12-17-24-33)36(40)35(45-39)31-41-28-32-21-14-11-15-22-32/h11-19,21-26,35-39H,2-10,20,27-31H2,1H3
InChIKeyHHNNNHOFPAKNIA-UHFFFAOYSA-N
XLogP9.37
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 135061122) is 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCOC1OC(COCc2ccccc2)C(F)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HHNNNHOFPAKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FO5/c1-2-3-4-5-6-7-8-9-10-20-27-42-39-38(44-30-34-25-18-13-19-26-34)37(43-29-33-23-16-12-17-24-33)36(40)35(45-39)31-41-28-32-21-14-11-15-22-32/h11-19,21-26,35-39H,2-10,20,27-31H2,1H3.
What are the key properties of 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 620.85 g/mol, XLogP of 9.37, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 135061122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).