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

C24H32FNO10 — CID 122231670

IUPAC[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-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)cc2CF)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C24H32FNO10/c1-12-19(32-13(2)27)20(33-14(3)28)21(34-15(4)29)22(31-12)35-18-9-8-17(10-16(18)11-25)26-23(30)36-24(5,6)7/h8-10,12,19-22H,11H2,1-7H3,(H,26,30)/t12-,19-,20+,21-,22-/m0/s1
InChIKeyCUUZRGWZYLQEJT-NDZYGNMASA-N
MW513.52 g/mol
LogP3.42
Rot. Bonds7

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

[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate (PubChem CID 122231670) has the molecular formula C24H32FNO10 and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-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-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
PubChem CID122231670
Molecular FormulaC24H32FNO10
Molecular Weight513.52 g/mol
Exact Mass513.20
IUPAC Name[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-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)cc2CF)O[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C24H32FNO10/c1-12-19(32-13(2)27)20(33-14(3)28)21(34-15(4)29)22(31-12)35-18-9-8-17(10-16(18)11-25)26-23(30)36-24(5,6)7/h8-10,12,19-22H,11H2,1-7H3,(H,26,30)/t12-,19-,20+,21-,22-/m0/s1
InChIKeyCUUZRGWZYLQEJT-NDZYGNMASA-N
XLogP3.42
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.42
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-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate with MolForge

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Related Compounds

[(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
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
CID 146662785
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(3R,4S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 71196175
[(3S,4S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70841955
[(2R,3S,4R,5R,6R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70005151
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[3-(aminomethyl)-4-ethoxyphenyl]carbamate
CID 63755474
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-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-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate (CID 122231670) is [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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)cc2CF)O[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
The InChIKey is CUUZRGWZYLQEJT-NDZYGNMASA-N. The full InChI is InChI=1S/C24H32FNO10/c1-12-19(32-13(2)27)20(33-14(3)28)21(34-15(4)29)22(31-12)35-18-9-8-17(10-16(18)11-25)26-23(30)36-24(5,6)7/h8-10,12,19-22H,11H2,1-7H3,(H,26,30)/t12-,19-,20+,21-,22-/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 513.52 g/mol, XLogP of 3.42, 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-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 122231670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).