[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C46H52O12 — CID 24787419

IUPAC[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C46H52O12/c1-45(2)51-29-35(56-45)37-39(41-44(54-37)58-46(3,4)57-41)55-43-40(53-42(47)33-23-15-8-16-24-33)38(50-27-32-21-13-7-14-22-32)36(49-26-31-19-11-6-12-20-31)34(52-43)28-48-25-30-17-9-5-10-18-30/h5-24,34-41,43-44H,25-29H2,1-4H3/t34-,35-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1
InChIKeyQZGGTVJCZULNGV-LPUYKASJSA-N
MW796.91 g/mol
LogP6.74
Rot. Bonds15

About [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 24787419) has the molecular formula C46H52O12 and a molecular weight of 796.91 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID24787419
Molecular FormulaC46H52O12
Molecular Weight796.91 g/mol
Exact Mass796.35
IUPAC Name[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C46H52O12/c1-45(2)51-29-35(56-45)37-39(41-44(54-37)58-46(3,4)57-41)55-43-40(53-42(47)33-23-15-8-16-24-33)38(50-27-32-21-13-7-14-22-32)36(49-26-31-19-11-6-12-20-31)34(52-43)28-48-25-30-17-9-5-10-18-30/h5-24,34-41,43-44H,25-29H2,1-4H3/t34-,35-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1
InChIKeyQZGGTVJCZULNGV-LPUYKASJSA-N
XLogP6.74
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.91
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
CID 59701747
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 25228933
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 10865742
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 122216735
[(2R,3R,4S,5R,6R)-6-[[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4-acetyloxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11285509
(3S,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 146027493
[(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] benzoate
CID 89022068
[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-3-yl] acetate
CID 10462678
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 24787419) is [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is QZGGTVJCZULNGV-LPUYKASJSA-N. The full InChI is InChI=1S/C46H52O12/c1-45(2)51-29-35(56-45)37-39(41-44(54-37)58-46(3,4)57-41)55-43-40(53-42(47)33-23-15-8-16-24-33)38(50-27-32-21-13-7-14-22-32)36(49-26-31-19-11-6-12-20-31)34(52-43)28-48-25-30-17-9-5-10-18-30/h5-24,34-41,43-44H,25-29H2,1-4H3/t34-,35-,36-,37-,38+,39+,40-,41-,43+,44-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 796.91 g/mol, XLogP of 6.74, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 24787419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).