3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid

C21H27NO9 — CID 71261102

IUPAC3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid
SMILESCC[C@H]1O[C@@H](Oc2ccc(C(=O)O)cc2NC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C21H27NO9/c1-6-16-10(2)18(28-12(4)24)19(29-13(5)25)21(30-16)31-17-8-7-14(20(26)27)9-15(17)22-11(3)23/h7-10,16,18-19,21H,6H2,1-5H3,(H,22,23)(H,26,27)/t10-,16-,18+,19-,21+/m1/s1
InChIKeyYZZDJZSIUYZGGZ-LKFBTEHJSA-N
MW437.45 g/mol
LogP2.36
Rot. Bonds7

About 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid

3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid (PubChem CID 71261102) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid
PubChem CID71261102
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid
SMILESCC[C@H]1O[C@@H](Oc2ccc(C(=O)O)cc2NC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C21H27NO9/c1-6-16-10(2)18(28-12(4)24)19(29-13(5)25)21(30-16)31-17-8-7-14(20(26)27)9-15(17)22-11(3)23/h7-10,16,18-19,21H,6H2,1-5H3,(H,22,23)(H,26,27)/t10-,16-,18+,19-,21+/m1/s1
InChIKeyYZZDJZSIUYZGGZ-LKFBTEHJSA-N
XLogP2.36
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
CID 90441559
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211544
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 158068567
[(2R,3R,4S,5R,6R)-5-acetyloxy-2-ethyl-3-methyl-6-phenylsulfanyloxan-4-yl] acetate
CID 164980807
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377
[(3S,6R)-3,4-diacetyloxy-6-[(2R,4S,5R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-methyloxan-2-yl]methyl acetate
CID 70905933
[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
CID 126575042
4-[4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoic acid
CID 122587867

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid?
The IUPAC name of 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid (CID 71261102) is 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid is CC[C@H]1O[C@@H](Oc2ccc(C(=O)O)cc2NC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid?
The InChIKey is YZZDJZSIUYZGGZ-LKFBTEHJSA-N. The full InChI is InChI=1S/C21H27NO9/c1-6-16-10(2)18(28-12(4)24)19(29-13(5)25)21(30-16)31-17-8-7-14(20(26)27)9-15(17)22-11(3)23/h7-10,16,18-19,21H,6H2,1-5H3,(H,22,23)(H,26,27)/t10-,16-,18+,19-,21+/m1/s1.
What are the key properties of 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid?
3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid has a molecular weight of 437.45 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 71261102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).