[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate

C24H31F2NO10 — CID 122231672

IUPAC[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(NC(=O)OC(C)(C)C)cc2C(F)F)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31F2NO10/c1-11-18(33-12(2)28)19(34-13(3)29)20(35-14(4)30)22(32-11)36-17-9-8-15(10-16(17)21(25)26)27-23(31)37-24(5,6)7/h8-11,18-22H,1-7H3,(H,27,31)/t11-,18-,19+,20-,22-/m0/s1
InChIKeyQTOLFMGUPZQEEI-ZCFODWIHSA-N
MW531.51 g/mol
LogP3.89
Rot. Bonds7

About [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate (PubChem CID 122231672) has the molecular formula C24H31F2NO10 and a molecular weight of 531.51 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
PubChem CID122231672
Molecular FormulaC24H31F2NO10
Molecular Weight531.51 g/mol
Exact Mass531.19
IUPAC Name[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(NC(=O)OC(C)(C)C)cc2C(F)F)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C24H31F2NO10/c1-11-18(33-12(2)28)19(34-13(3)29)20(35-14(4)30)22(32-11)36-17-9-8-15(10-16(17)21(25)26)27-23(31)37-24(5,6)7/h8-11,18-22H,1-7H3,(H,27,31)/t11-,18-,19+,20-,22-/m0/s1
InChIKeyQTOLFMGUPZQEEI-ZCFODWIHSA-N
XLogP3.89
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate (CID 122231672) is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(NC(=O)OC(C)(C)C)cc2C(F)F)O[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is QTOLFMGUPZQEEI-ZCFODWIHSA-N. The full InChI is InChI=1S/C24H31F2NO10/c1-11-18(33-12(2)28)19(34-13(3)29)20(35-14(4)30)22(32-11)36-17-9-8-15(10-16(17)21(25)26)27-23(31)37-24(5,6)7/h8-11,18-22H,1-7H3,(H,27,31)/t11-,18-,19+,20-,22-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 531.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 122231672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).