4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

C27H28O12 — CID 122587867

IUPAC4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28O12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)27(39-22)38-21-11-9-19(10-12-21)18-5-7-20(8-6-18)26(32)33/h5-12,22-25,27H,13H2,1-4H3,(H,32,33)/t22-,23+,24+,25-,27-/m1/s1
InChIKeyGKMNOVKUBISBCQ-SRFJDDQZSA-N
MW544.51 g/mol
LogP2.51
Rot. Bonds9

About 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid

4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (PubChem CID 122587867) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
PubChem CID122587867
Molecular FormulaC27H28O12
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C27H28O12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)27(39-22)38-21-11-9-19(10-12-21)18-5-7-20(8-6-18)26(32)33/h5-12,22-25,27H,13H2,1-4H3,(H,32,33)/t22-,23+,24+,25-,27-/m1/s1
InChIKeyGKMNOVKUBISBCQ-SRFJDDQZSA-N
XLogP2.51
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[4-[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]phenoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 57343668
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 70895870
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formylphenoxy)oxan-2-yl]methyl acetate
CID 10366586

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid (CID 122587867) is 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(-c3ccc(C(=O)O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
The InChIKey is GKMNOVKUBISBCQ-SRFJDDQZSA-N. The full InChI is InChI=1S/C27H28O12/c1-14(28)34-13-22-23(35-15(2)29)24(36-16(3)30)25(37-17(4)31)27(39-22)38-21-11-9-19(10-12-21)18-5-7-20(8-6-18)26(32)33/h5-12,22-25,27H,13H2,1-4H3,(H,32,33)/t22-,23+,24+,25-,27-/m1/s1.
What are the key properties of 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid?
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid has a molecular weight of 544.51 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid is sourced from PubChem (CID 122587867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).