methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C56H57NO10 — CID 160832823

IUPACmethyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESC=C[C@]1(OC(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C56H57NO10/c1-4-56(66-39(2)50(54(58)60-3)57-55(59)65-37-48-46-31-19-17-29-44(46)45-30-18-20-32-47(45)48)53(64-36-43-27-15-8-16-28-43)52(63-35-42-25-13-7-14-26-42)51(62-34-41-23-11-6-12-24-41)49(67-56)38-61-33-40-21-9-5-10-22-40/h4-32,39,48-53H,1,33-38H2,2-3H3,(H,57,59)/t39?,49?,50-,51-,52+,53?,56-/m0/s1
InChIKeySHAFNIISEQGNAA-PPGHQLEMSA-N
MW904.07 g/mol
LogP9.73
Rot. Bonds21

About methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 160832823) has the molecular formula C56H57NO10 and a molecular weight of 904.07 g/mol. Its IUPAC name is methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID160832823
Molecular FormulaC56H57NO10
Molecular Weight904.07 g/mol
Exact Mass903.40
IUPAC Namemethyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESC=C[C@]1(OC(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C56H57NO10/c1-4-56(66-39(2)50(54(58)60-3)57-55(59)65-37-48-46-31-19-17-29-44(46)45-30-18-20-32-47(45)48)53(64-36-43-27-15-8-16-28-43)52(63-35-42-25-13-7-14-26-42)51(62-34-41-23-11-6-12-24-41)49(67-56)38-61-33-40-21-9-5-10-22-40/h4-32,39,48-53H,1,33-38H2,2-3H3,(H,57,59)/t39?,49?,50-,51-,52+,53?,56-/m0/s1
InChIKeySHAFNIISEQGNAA-PPGHQLEMSA-N
XLogP9.73
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.07
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

methyl 3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 58666439
(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanoate
CID 10819418
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 102423413
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146029719
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate
CID 102012772

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 160832823) is methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is C=C[C@]1(OC(C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is SHAFNIISEQGNAA-PPGHQLEMSA-N. The full InChI is InChI=1S/C56H57NO10/c1-4-56(66-39(2)50(54(58)60-3)57-55(59)65-37-48-46-31-19-17-29-44(46)45-30-18-20-32-47(45)48)53(64-36-43-27-15-8-16-28-43)52(63-35-42-25-13-7-14-26-42)51(62-34-41-23-11-6-12-24-41)49(67-56)38-61-33-40-21-9-5-10-22-40/h4-32,39,48-53H,1,33-38H2,2-3H3,(H,57,59)/t39?,49?,50-,51-,52+,53?,56-/m0/s1.
What are the key properties of methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 904.07 g/mol, XLogP of 9.73, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S,4R,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 160832823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).