[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C45H52O12 — CID 71166597

IUPAC[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)O[C@@H]1O[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H52O12/c1-30-39(50-26-34-18-10-5-11-19-34)43(40(37(24-46)53-30)51-27-35-20-12-6-13-21-35)57-45-44(55-32(3)48)42(52-28-36-22-14-7-15-23-36)41(54-31(2)47)38(56-45)29-49-25-33-16-8-4-9-17-33/h4-23,30,37-46H,24-29H2,1-3H3/t30-,37?,38?,39?,40-,41-,42?,43-,44?,45-/m1/s1
InChIKeyWPIULNUKGWBTAW-YHJITCESSA-N
MW784.90 g/mol
LogP5.71
Rot. Bonds18

About [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 71166597) has the molecular formula C45H52O12 and a molecular weight of 784.90 g/mol. Its IUPAC name is [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID71166597
Molecular FormulaC45H52O12
Molecular Weight784.90 g/mol
Exact Mass784.35
IUPAC Name[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)O[C@@H]1O[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C45H52O12/c1-30-39(50-26-34-18-10-5-11-19-34)43(40(37(24-46)53-30)51-27-35-20-12-6-13-21-35)57-45-44(55-32(3)48)42(52-28-36-22-14-7-15-23-36)41(54-31(2)47)38(56-45)29-49-25-33-16-8-4-9-17-33/h4-23,30,37-46H,24-29H2,1-3H3/t30-,37?,38?,39?,40-,41-,42?,43-,44?,45-/m1/s1
InChIKeyWPIULNUKGWBTAW-YHJITCESSA-N
XLogP5.71
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(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
[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-yl] acetate
CID 10260214
[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 59491135
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 90359646
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 71166597) is [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)OC1C(OCc2ccccc2)[C@H](OC(C)=O)C(COCc2ccccc2)O[C@@H]1O[C@@H]1C(OCc2ccccc2)[C@@H](C)OC(CO)[C@H]1OCc1ccccc1.
What is the InChIKey of [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is WPIULNUKGWBTAW-YHJITCESSA-N. The full InChI is InChI=1S/C45H52O12/c1-30-39(50-26-34-18-10-5-11-19-34)43(40(37(24-46)53-30)51-27-35-20-12-6-13-21-35)57-45-44(55-32(3)48)42(52-28-36-22-14-7-15-23-36)41(54-31(2)47)38(56-45)29-49-25-33-16-8-4-9-17-33/h4-23,30,37-46H,24-29H2,1-3H3/t30-,37?,38?,39?,40-,41-,42?,43-,44?,45-/m1/s1.
What are the key properties of [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 784.90 g/mol, XLogP of 5.71, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 71166597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).