[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate

C41H56O14 — CID 102251619

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H56O14/c1-6-7-8-9-10-17-22-47-40-38(35(49-24-32-20-15-12-16-21-32)33(53-40)25-46-23-31-18-13-11-14-19-31)55-41-39(52-30(5)45)37(51-29(4)44)36(50-28(3)43)34(54-41)26-48-27(2)42/h11-16,18-21,33-41H,6-10,17,22-26H2,1-5H3/t33-,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeySXRUUGNGCVQBCT-OPHCAJLDSA-N
MW772.89 g/mol
LogP5.36
Rot. Bonds22

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102251619) has the molecular formula C41H56O14 and a molecular weight of 772.89 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID102251619
Molecular FormulaC41H56O14
Molecular Weight772.89 g/mol
Exact Mass772.37
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H56O14/c1-6-7-8-9-10-17-22-47-40-38(35(49-24-32-20-15-12-16-21-32)33(53-40)25-46-23-31-18-13-11-14-19-31)55-41-39(52-30(5)45)37(51-29(4)44)36(50-28(3)43)34(54-41)26-48-27(2)42/h11-16,18-21,33-41H,6-10,17,22-26H2,1-5H3/t33-,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKeySXRUUGNGCVQBCT-OPHCAJLDSA-N
XLogP5.36
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10996542
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[4-[[(2S,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]phenyl]methyl acetate
CID 101397302
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate (CID 102251619) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is SXRUUGNGCVQBCT-OPHCAJLDSA-N. The full InChI is InChI=1S/C41H56O14/c1-6-7-8-9-10-17-22-47-40-38(35(49-24-32-20-15-12-16-21-32)33(53-40)25-46-23-31-18-13-11-14-19-31)55-41-39(52-30(5)45)37(51-29(4)44)36(50-28(3)43)34(54-41)26-48-27(2)42/h11-16,18-21,33-41H,6-10,17,22-26H2,1-5H3/t33-,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 772.89 g/mol, XLogP of 5.36, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102251619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).