(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde

C19H16F2O5 — CID 163970699

IUPAC(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=CC12OC(Oc3ccccc3Cc3ccccc3)C(O)C1(O)C2(F)F
InChIInChI=1S/C19H16F2O5/c20-19(21)17(11-22)18(19,24)15(23)16(26-17)25-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,11,15-16,23-24H,10H2
InChIKeySPTGFWHYQZOUDL-UHFFFAOYSA-N
MW362.33 g/mol
LogP1.69
Rot. Bonds5

About (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde

(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde (PubChem CID 163970699) has the molecular formula C19H16F2O5 and a molecular weight of 362.33 g/mol. Its IUPAC name is (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde.

Molecular Properties

Compound Name(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde
PubChem CID163970699
Molecular FormulaC19H16F2O5
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde
SMILESO=CC12OC(Oc3ccccc3Cc3ccccc3)C(O)C1(O)C2(F)F
InChIInChI=1S/C19H16F2O5/c20-19(21)17(11-22)18(19,24)15(23)16(26-17)25-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,11,15-16,23-24H,10H2
InChIKeySPTGFWHYQZOUDL-UHFFFAOYSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The IUPAC name of (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde (CID 163970699) is (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde.
What is the SMILES notation for (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The canonical SMILES for (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde is O=CC12OC(Oc3ccccc3Cc3ccccc3)C(O)C1(O)C2(F)F.
What is the InChIKey of (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
The InChIKey is SPTGFWHYQZOUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O5/c20-19(21)17(11-22)18(19,24)15(23)16(26-17)25-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9,11,15-16,23-24H,10H2.
What are the key properties of (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde?
(4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde has a molecular weight of 362.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-benzylphenoxy)-6,6-difluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbaldehyde is sourced from PubChem (CID 163970699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).