(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol

C30H31F2NO6 — CID 144825738

About (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol

(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol (PubChem CID 144825738) has the molecular formula C30H31F2NO6 and a molecular weight of 539.58 g/mol. Its IUPAC name is (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
• PubChem CID: 144825738
• Molecular Formula: C30H31F2NO6
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.21
• IUPAC Name: (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
• SMILES: Cc1cc(OCC[C@H](O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2[C@H]2OC2O)c(F)cc1F
• InChI: InChI=1S/C30H31F2NO6/c1-14-5-19(37-4-3-18(35)12-34)6-15(2)26(14)20-8-17(23(31)10-24(20)32)13-38-25-9-16-7-21-27(22(16)11-33-25)28(21)29-30(36)39-29/h5-6,8-11,18,21,27-30,34-36H,3-4,7,12-13H2,1-2H3/t18-,21+,27+,28-,29+,30?/m0/s1
• InChIKey: XDOFDYHLQZIZLL-DURXEOIZSA-N
• XLogP: 3.95
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol?

The IUPAC name of (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol (CID 144825738) is (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol.

What is the SMILES notation for (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol?

The canonical SMILES for (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol is Cc1cc(OCC[C@H](O)CO)cc(C)c1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2[C@H]2OC2O)c(F)cc1F.

What is the InChIKey of (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol?

The InChIKey is XDOFDYHLQZIZLL-DURXEOIZSA-N. The full InChI is InChI=1S/C30H31F2NO6/c1-14-5-19(37-4-3-18(35)12-34)6-15(2)26(14)20-8-17(23(31)10-24(20)32)13-38-25-9-16-7-21-27(22(16)11-33-25)28(21)29-30(36)39-29/h5-6,8-11,18,21,27-30,34-36H,3-4,7,12-13H2,1-2H3/t18-,21+,27+,28-,29+,30?/m0/s1.

What are the key properties of (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol?

(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol has a molecular weight of 539.58 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol is sourced from PubChem (CID 144825738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).