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

C31H32O9 — CID 171126987

IUPAC[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@](O)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C31H32O9/c1-21(32)38-27-19-36-30(35,29(40-23(3)34)28(27)39-22(2)33)20-37-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29,35H,19-20H2,1-3H3/t27-,28-,29-,30-/m1/s1
InChIKeyKXDWKZBWKWVUFR-SKKKGAJSSA-N
MW548.59 g/mol
LogP3.51
Rot. Bonds9

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

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 171126987) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
PubChem CID171126987
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@](O)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC[C@H]1OC(C)=O
InChIInChI=1S/C31H32O9/c1-21(32)38-27-19-36-30(35,29(40-23(3)34)28(27)39-22(2)33)20-37-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29,35H,19-20H2,1-3H3/t27-,28-,29-,30-/m1/s1
InChIKeyKXDWKZBWKWVUFR-SKKKGAJSSA-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

[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(2S,3S,4R,5R)-3,4,5-triacetyloxy-2-phenylsulfanyloxan-2-yl]methyl acetate
CID 23247648
[(1R,2R,3R,4R)-2,3-dihydroxy-4-(trityloxymethyl)cyclopentyl] acetate
CID 10025805
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2R,3S)-5-acetyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 102461653
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(4aS,6R,7S,7aR)-2,2-dimethyl-6-(trityloxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] acetate
CID 126968723
[(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)-2-methyl-2-(trityloxymethyl)oxirane
CID 167477825
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate (CID 171126987) is [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@](O)(COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate?
The InChIKey is KXDWKZBWKWVUFR-SKKKGAJSSA-N. The full InChI is InChI=1S/C31H32O9/c1-21(32)38-27-19-36-30(35,29(40-23(3)34)28(27)39-22(2)33)20-37-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,27-29,35H,19-20H2,1-3H3/t27-,28-,29-,30-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate?
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(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,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 171126987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).