[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate

C42H49ClO16 — CID 132838948

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate
SMILESCOc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COC(=O)CCl)[C@@H](OCc4ccccc4)[C@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C42H49ClO16/c1-25(44)50-23-33-37(53-21-29-13-9-6-10-14-29)39(40(56-27(3)46)41(57-33)54-22-30-15-17-31(49-4)18-16-30)59-42-38(55-26(2)45)35(48)36(32(58-42)24-51-34(47)19-43)52-20-28-11-7-5-8-12-28/h5-18,32-33,35-42,48H,19-24H2,1-4H3/t32-,33-,35+,36-,37-,38-,39+,40-,41-,42+/m1/s1
InChIKeyLZFOBARAWQUCKA-UGIFKKQTSA-N
MW845.29 g/mol
LogP3.79
Rot. Bonds19

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate (PubChem CID 132838948) has the molecular formula C42H49ClO16 and a molecular weight of 845.29 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate
PubChem CID132838948
Molecular FormulaC42H49ClO16
Molecular Weight845.29 g/mol
Exact Mass844.27
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate
SMILESCOc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COC(=O)CCl)[C@@H](OCc4ccccc4)[C@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C42H49ClO16/c1-25(44)50-23-33-37(53-21-29-13-9-6-10-14-29)39(40(56-27(3)46)41(57-33)54-22-30-15-17-31(49-4)18-16-30)59-42-38(55-26(2)45)35(48)36(32(58-42)24-51-34(47)19-43)52-20-28-11-7-5-8-12-28/h5-18,32-33,35-42,48H,19-24H2,1-4H3/t32-,33-,35+,36-,37-,38-,39+,40-,41-,42+/m1/s1
InChIKeyLZFOBARAWQUCKA-UGIFKKQTSA-N
XLogP3.79
TPSA190.04 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 67943710
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4-hydroxy-3,5,6-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 56618946
[(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
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R,2S,3S,4R,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
CID 25268305
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(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
[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
[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 66557062
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate (CID 132838948) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate is COc1ccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OCc3ccccc3)[C@H](O[C@@H]3O[C@H](COC(=O)CCl)[C@@H](OCc4ccccc4)[C@H](O)[C@H]3OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate?
The InChIKey is LZFOBARAWQUCKA-UGIFKKQTSA-N. The full InChI is InChI=1S/C42H49ClO16/c1-25(44)50-23-33-37(53-21-29-13-9-6-10-14-29)39(40(56-27(3)46)41(57-33)54-22-30-15-17-31(49-4)18-16-30)59-42-38(55-26(2)45)35(48)36(32(58-42)24-51-34(47)19-43)52-20-28-11-7-5-8-12-28/h5-18,32-33,35-42,48H,19-24H2,1-4H3/t32-,33-,35+,36-,37-,38-,39+,40-,41-,42+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate has a molecular weight of 845.29 g/mol, XLogP of 3.79, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-4-yl]oxy-4-hydroxy-3-phenylmethoxyoxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 132838948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).