[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate

C31H32O9 — CID 171123435

IUPAC[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H32O9/c1-20(32)37-27-26(40-30(35)29(39-22(3)34)28(27)38-21(2)33)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30,35H,19H2,1-3H3/t26?,27-,28?,29?,30-/m1/s1
InChIKeyIYJZHGSSURCAAP-ZNKRKBABSA-N
MW548.59 g/mol
LogP3.51
Rot. Bonds9

About [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate

[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 171123435) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID171123435
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OC(C)=O)[C@H](O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C31H32O9/c1-20(32)37-27-26(40-30(35)29(39-22(3)34)28(27)38-21(2)33)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30,35H,19H2,1-3H3/t26?,27-,28?,29?,30-/m1/s1
InChIKeyIYJZHGSSURCAAP-ZNKRKBABSA-N
XLogP3.51
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(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,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 92853375
[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
CID 171124699
[(2R,3S,4R,5S,6S)-4,5-diacetyloxy-6-methoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171395870
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2S,3R,4R,5R,6S)-4,5,6-trimethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11945275
[(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
[(2S,3R,4S,5S,6S)-3-acetamido-2,5-dihydroxy-6-(trityloxymethyl)oxan-4-yl] acetate
CID 171126482

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate (CID 171123435) is [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(OC(C)=O)[C@H](O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is IYJZHGSSURCAAP-ZNKRKBABSA-N. The full InChI is InChI=1S/C31H32O9/c1-20(32)37-27-26(40-30(35)29(39-22(3)34)28(27)38-21(2)33)19-36-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26-30,35H,19H2,1-3H3/t26?,27-,28?,29?,30-/m1/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate?
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 548.59 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 171123435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).