[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate

C72H66O17 — CID 101133692

IUPAC[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H66O17/c1-47(73)81-61-59(45-79-71(53-33-17-7-18-34-53,54-35-19-8-20-36-54)55-37-21-9-22-38-55)85-69(65(83-49(3)75)63(61)87-67(77)51-29-13-5-14-30-51)89-70-66(84-50(4)76)64(88-68(78)52-31-15-6-16-32-52)62(82-48(2)74)60(86-70)46-80-72(56-39-23-10-24-40-56,57-41-25-11-26-42-57)58-43-27-12-28-44-58/h5-44,59-66,69-70H,45-46H2,1-4H3/t59-,60-,61+,62+,63+,64+,65-,66-,69-,70-/m1/s1
InChIKeyULMCBPUANDLYMV-DJOXBIBMSA-N
MW1203.30 g/mol
LogP10.65
Rot. Bonds22

About [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate

[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate (PubChem CID 101133692) has the molecular formula C72H66O17 and a molecular weight of 1203.30 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
PubChem CID101133692
Molecular FormulaC72H66O17
Molecular Weight1203.30 g/mol
Exact Mass1202.43
IUPAC Name[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H66O17/c1-47(73)81-61-59(45-79-71(53-33-17-7-18-34-53,54-35-19-8-20-36-54)55-37-21-9-22-38-55)85-69(65(83-49(3)75)63(61)87-67(77)51-29-13-5-14-30-51)89-70-66(84-50(4)76)64(88-68(78)52-31-15-6-16-32-52)62(82-48(2)74)60(86-70)46-80-72(56-39-23-10-24-40-56,57-41-25-11-26-42-57)58-43-27-12-28-44-58/h5-44,59-66,69-70H,45-46H2,1-4H3/t59-,60-,61+,62+,63+,64+,65-,66-,69-,70-/m1/s1
InChIKeyULMCBPUANDLYMV-DJOXBIBMSA-N
XLogP10.65
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.30
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S)-4,5-dibenzoyloxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 141052027
[(3R,4R,5S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 45050711
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 10941667
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 14680757
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(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
[(2R,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 101007774
[(2S,3R,4S,5R)-4,5-dibenzoyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] benzoate
CID 171124517
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate (CID 101133692) is [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate is CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(C)=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
The InChIKey is ULMCBPUANDLYMV-DJOXBIBMSA-N. The full InChI is InChI=1S/C72H66O17/c1-47(73)81-61-59(45-79-71(53-33-17-7-18-34-53,54-35-19-8-20-36-54)55-37-21-9-22-38-55)85-69(65(83-49(3)75)63(61)87-67(77)51-29-13-5-14-30-51)89-70-66(84-50(4)76)64(88-68(78)52-31-15-6-16-32-52)62(82-48(2)74)60(86-70)46-80-72(56-39-23-10-24-40-56,57-41-25-11-26-42-57)58-43-27-12-28-44-58/h5-44,59-66,69-70H,45-46H2,1-4H3/t59-,60-,61+,62+,63+,64+,65-,66-,69-,70-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate?
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate has a molecular weight of 1203.30 g/mol, XLogP of 10.65, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-benzoyloxy-6-(trityloxymethyl)oxan-2-yl]oxy-6-(trityloxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 101133692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).