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

C52H54FNO12 — CID 54507969

IUPAC[(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2OC(CF)[C@@H](OC(C)=O)C(OC[C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C52H54FNO12/c1-33-45(59-28-35-15-7-4-8-16-35)49(61-30-37-19-11-6-12-20-37)46(60-29-36-17-9-5-10-18-36)43(64-33)32-62-48-44(54-50(56)40-21-13-14-22-41(40)51(54)57)52(66-42(27-53)47(48)65-34(2)55)63-31-38-23-25-39(58-3)26-24-38/h4-26,33,42-49,52H,27-32H2,1-3H3/t33?,42?,43-,44?,45+,46?,47+,48?,49?,52+/m0/s1
InChIKeyYHBDDMAWWLWNGB-VYLJDUSHSA-N
MW904.00 g/mol
LogP7.43
Rot. Bonds19

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

[(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 54507969) has the molecular formula C52H54FNO12 and a molecular weight of 904.00 g/mol. Its IUPAC name is [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID54507969
Molecular FormulaC52H54FNO12
Molecular Weight904.00 g/mol
Exact Mass903.36
IUPAC Name[(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCOc1ccc(CO[C@@H]2OC(CF)[C@@H](OC(C)=O)C(OC[C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C52H54FNO12/c1-33-45(59-28-35-15-7-4-8-16-35)49(61-30-37-19-11-6-12-20-37)46(60-29-36-17-9-5-10-18-36)43(64-33)32-62-48-44(54-50(56)40-21-13-14-22-41(40)51(54)57)52(66-42(27-53)47(48)65-34(2)55)63-31-38-23-25-39(58-3)26-24-38/h4-26,33,42-49,52H,27-32H2,1-3H3/t33?,42?,43-,44?,45+,46?,47+,48?,49?,52+/m0/s1
InChIKeyYHBDDMAWWLWNGB-VYLJDUSHSA-N
XLogP7.43
TPSA137.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.00
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] 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,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 54507969) is [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-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,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate is COc1ccc(CO[C@@H]2OC(CF)[C@@H](OC(C)=O)C(OC[C@@H]3OC(C)[C@@H](OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is YHBDDMAWWLWNGB-VYLJDUSHSA-N. The full InChI is InChI=1S/C52H54FNO12/c1-33-45(59-28-35-15-7-4-8-16-35)49(61-30-37-19-11-6-12-20-37)46(60-29-36-17-9-5-10-18-36)43(64-33)32-62-48-44(54-50(56)40-21-13-14-22-41(40)51(54)57)52(66-42(27-53)47(48)65-34(2)55)63-31-38-23-25-39(58-3)26-24-38/h4-26,33,42-49,52H,27-32H2,1-3H3/t33?,42?,43-,44?,45+,46?,47+,48?,49?,52+/m0/s1.
What are the key properties of [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate?
[(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 904.00 g/mol, XLogP of 7.43, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-5-(1,3-dioxoisoindol-2-yl)-2-(fluoromethyl)-6-[(4-methoxyphenyl)methoxy]-4-[[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 54507969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).