[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate

C71H81BrO34 — CID 165058040

IUPAC[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)C(C(C)=O)O[C@@H]1Br.COC(=O)c1cc(C=O)ccc1O.COC(=O)c1cc(C=O)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.COC(=O)c1cc(CO)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.O=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H26O10.C21H24O10.C12H17BrO6.C9H8O4.C8H6O4/c2*1-10-17(11(2)23)31-21(19(29-13(4)25)18(10)28-12(3)24)30-16-7-6-14(9-22)8-15(16)20(26)27-5;1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15;1-13-9(12)7-4-6(5-10)2-3-8(7)11;9-4-5-1-2-7(10)6(3-5)8(11)12/h6-8,10,17-19,21-22H,9H2,1-5H3;6-10,17-19,21H,1-5H3;5,9-12H,1-4H3;2-5,11H,1H3;1-4,10H,(H,11,12)/t2*10-,17+,18+,19-,21-;5-,9?,10+,11-,12-;;/m110../s1
InChIKeyQTFFQUSUNHCCLY-CAMPRVAYSA-N
MW1558.30 g/mol
LogP5.72
Rot. Bonds21

About [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate

[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate (PubChem CID 165058040) has the molecular formula C71H81BrO34 and a molecular weight of 1558.30 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate
PubChem CID165058040
Molecular FormulaC71H81BrO34
Molecular Weight1558.30 g/mol
Exact Mass1556.38
IUPAC Name[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)C(C(C)=O)O[C@@H]1Br.COC(=O)c1cc(C=O)ccc1O.COC(=O)c1cc(C=O)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.COC(=O)c1cc(CO)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.O=Cc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H26O10.C21H24O10.C12H17BrO6.C9H8O4.C8H6O4/c2*1-10-17(11(2)23)31-21(19(29-13(4)25)18(10)28-12(3)24)30-16-7-6-14(9-22)8-15(16)20(26)27-5;1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15;1-13-9(12)7-4-6(5-10)2-3-8(7)11;9-4-5-1-2-7(10)6(3-5)8(11)12/h6-8,10,17-19,21-22H,9H2,1-5H3;6-10,17-19,21H,1-5H3;5,9-12H,1-4H3;2-5,11H,1H3;1-4,10H,(H,11,12)/t2*10-,17+,18+,19-,21-;5-,9?,10+,11-,12-;;/m110../s1
InChIKeyQTFFQUSUNHCCLY-CAMPRVAYSA-N
XLogP5.72
TPSA483.26 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.30
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate with MolForge

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Related Compounds

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
CID 158304934
benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
CID 165053401
tert-butyl-chloro-dimethylsilane;4-hydroxy-3-nitrobenzaldehyde;methane;methyl (2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-bromo-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-nitrophenoxy]-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxane-2-carboxylate;methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methyloxane-2-carboxylate;oxosilver;prop-2-enyl (2S,3S,4S,5R,6S)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-nitrophenoxy]-3-methyl-4,5-bis(prop-2-enoxycarbonyloxy)oxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R,6S)-6-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R,6S)-6-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methyl-4,5-bis(prop-2-enoxycarbonyloxy)oxane-2-carboxylate;silver
CID 157151589
[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
CID 165082447
[3,4-diacetyloxy-5-(4-formyl-2-hydroxyphenoxy)oxolan-2-yl]methyl acetate
CID 59731280
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-fluoro-4-formylphenoxy)oxane-2-carboxylate
CID 10813662
5-formyl-2-(5-formyl-2-hydroxybenzoyl)oxybenzoic acid
CID 91383282
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
CID 139338634
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate?
The IUPAC name of [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate (CID 165058040) is [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate.
What is the SMILES notation for [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate?
The canonical SMILES for [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](C)C(C(C)=O)O[C@@H]1Br.COC(=O)c1cc(C=O)ccc1O.COC(=O)c1cc(C=O)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.COC(=O)c1cc(CO)ccc1O[C@@H]1O[C@H](C(C)=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.O=Cc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate?
The InChIKey is QTFFQUSUNHCCLY-CAMPRVAYSA-N. The full InChI is InChI=1S/C21H26O10.C21H24O10.C12H17BrO6.C9H8O4.C8H6O4/c2*1-10-17(11(2)23)31-21(19(29-13(4)25)18(10)28-12(3)24)30-16-7-6-14(9-22)8-15(16)20(26)27-5;1-5-9(6(2)14)19-12(13)11(18-8(4)16)10(5)17-7(3)15;1-13-9(12)7-4-6(5-10)2-3-8(7)11;9-4-5-1-2-7(10)6(3-5)8(11)12/h6-8,10,17-19,21-22H,9H2,1-5H3;6-10,17-19,21H,1-5H3;5,9-12H,1-4H3;2-5,11H,1H3;1-4,10H,(H,11,12)/t2*10-,17+,18+,19-,21-;5-,9?,10+,11-,12-;;/m110../s1.
What are the key properties of [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate?
[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate has a molecular weight of 1558.30 g/mol, XLogP of 5.72, 21 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate is sourced from PubChem (CID 165058040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).