[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate

C44H45ClFNO10 — CID 54383466

IUPAC[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CF)O[C@@H](Cl)C(N2C(=O)c3ccccc3C2=O)C1OC[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C44H45ClFNO10/c1-27-37(51-23-29-14-6-3-7-15-29)41(53-25-31-18-10-5-11-19-31)38(52-24-30-16-8-4-9-17-30)35(55-27)26-54-40-36(42(45)57-34(22-46)39(40)56-28(2)48)47-43(49)32-20-12-13-21-33(32)44(47)50/h3-21,27,34-42H,22-26H2,1-2H3/t27?,34?,35-,36?,37+,38?,39+,40?,41?,42+/m0/s1
InChIKeyVBOSLVXVKXSMBU-CKIQHUKUSA-N
MW802.29 g/mol
LogP6.44
Rot. Bonds15

About [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate

[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 54383466) has the molecular formula C44H45ClFNO10 and a molecular weight of 802.29 g/mol. Its IUPAC name is [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID54383466
Molecular FormulaC44H45ClFNO10
Molecular Weight802.29 g/mol
Exact Mass801.27
IUPAC Name[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1C(CF)O[C@@H](Cl)C(N2C(=O)c3ccccc3C2=O)C1OC[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C44H45ClFNO10/c1-27-37(51-23-29-14-6-3-7-15-29)41(53-25-31-18-10-5-11-19-31)38(52-24-30-16-8-4-9-17-30)35(55-27)26-54-40-36(42(45)57-34(22-46)39(40)56-28(2)48)47-43(49)32-20-12-13-21-33(32)44(47)50/h3-21,27,34-42H,22-26H2,1-2H3/t27?,34?,35-,36?,37+,38?,39+,40?,41?,42+/m0/s1
InChIKeyVBOSLVXVKXSMBU-CKIQHUKUSA-N
XLogP6.44
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.29
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 54383466) is [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1C(CF)O[C@@H](Cl)C(N2C(=O)c3ccccc3C2=O)C1OC[C@@H]1OC(C)[C@@H](OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is VBOSLVXVKXSMBU-CKIQHUKUSA-N. The full InChI is InChI=1S/C44H45ClFNO10/c1-27-37(51-23-29-14-6-3-7-15-29)41(53-25-31-18-10-5-11-19-31)38(52-24-30-16-8-4-9-17-30)35(55-27)26-54-40-36(42(45)57-34(22-46)39(40)56-28(2)48)47-43(49)32-20-12-13-21-33(32)44(47)50/h3-21,27,34-42H,22-26H2,1-2H3/t27?,34?,35-,36?,37+,38?,39+,40?,41?,42+/m0/s1.
What are the key properties of [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
[(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 802.29 g/mol, XLogP of 6.44, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-chloro-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 54383466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).