[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate

C21H23F2NO12 — CID 118895679

IUPAC[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3/t16?,17-,18?,19-,21+/m0/s1
InChIKeyUOFVEOUGVFKYLD-GAQDBVNISA-N
MW519.41 g/mol
LogP1.99
Rot. Bonds9

About [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate

[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 118895679) has the molecular formula C21H23F2NO12 and a molecular weight of 519.41 g/mol. Its IUPAC name is [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
PubChem CID118895679
Molecular FormulaC21H23F2NO12
Molecular Weight519.41 g/mol
Exact Mass519.12
IUPAC Name[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3/t16?,17-,18?,19-,21+/m0/s1
InChIKeyUOFVEOUGVFKYLD-GAQDBVNISA-N
XLogP1.99
TPSA166.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate (CID 118895679) is [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
The InChIKey is UOFVEOUGVFKYLD-GAQDBVNISA-N. The full InChI is InChI=1S/C21H23F2NO12/c1-9(25)31-8-16-17(32-10(2)26)18(33-11(3)27)19(34-12(4)28)21(36-16)35-15-6-5-13(24(29)30)7-14(15)20(22)23/h5-7,16-21H,8H2,1-4H3/t16?,17-,18?,19-,21+/m0/s1.
What are the key properties of [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate?
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 519.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118895679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).