[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate

C46H46N2O12 — CID 5090453

IUPAC[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(OC(=O)CNC(=O)OCc2ccccc2)C1OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C46H46N2O12/c1-54-43-42(60-39(50)28-48-45(53)56-30-33-19-9-3-10-20-33)41(59-38(49)27-47-44(52)55-29-32-17-7-2-8-18-32)40(51)37(58-43)31-57-46(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,37,40-43,51H,27-31H2,1H3,(H,47,52)(H,48,53)
InChIKeyFIHOUSMGUMMLBU-UHFFFAOYSA-N
MW818.88 g/mol
LogP5.40
Rot. Bonds17

About [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate

[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate (PubChem CID 5090453) has the molecular formula C46H46N2O12 and a molecular weight of 818.88 g/mol. Its IUPAC name is [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate
PubChem CID5090453
Molecular FormulaC46H46N2O12
Molecular Weight818.88 g/mol
Exact Mass818.31
IUPAC Name[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate
SMILESCOC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(OC(=O)CNC(=O)OCc2ccccc2)C1OC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C46H46N2O12/c1-54-43-42(60-39(50)28-48-45(53)56-30-33-19-9-3-10-20-33)41(59-38(49)27-47-44(52)55-29-32-17-7-2-8-18-32)40(51)37(58-43)31-57-46(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,37,40-43,51H,27-31H2,1H3,(H,47,52)(H,48,53)
InChIKeyFIHOUSMGUMMLBU-UHFFFAOYSA-N
XLogP5.40
TPSA177.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 11734771
benzyl [(2R,3R,4S,5S,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxycarbonyloxy)oxan-2-yl]methyl carbonate
CID 10930036
2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 618218
(2S,3R,4S,5R)-2-methoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 70409526
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
(2R,3R,4S,5R,6R)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 21139713
(2S,3R,4R,5S,6S)-2-methoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 7332588
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate (CID 5090453) is [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate is COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(OC(=O)CNC(=O)OCc2ccccc2)C1OC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is FIHOUSMGUMMLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2O12/c1-54-43-42(60-39(50)28-48-45(53)56-30-33-19-9-3-10-20-33)41(59-38(49)27-47-44(52)55-29-32-17-7-2-8-18-32)40(51)37(58-43)31-57-46(34-21-11-4-12-22-34,35-23-13-5-14-24-35)36-25-15-6-16-26-36/h2-26,37,40-43,51H,27-31H2,1H3,(H,47,52)(H,48,53).
What are the key properties of [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate?
[5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 818.88 g/mol, XLogP of 5.40, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-methoxy-3-[2-(phenylmethoxycarbonylamino)acetyl]oxy-6-(trityloxymethyl)oxan-4-yl] 2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 5090453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).