[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate

C29H40O14 — CID 58275190

IUPAC[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](Oc3cccc(O)c3O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H40O14/c1-13-14(2)26(38-18(6)32)29(41-22(13)11-36-16(4)30)43-25-15(3)27(39-19(7)33)28(42-23(25)12-37-17(5)31)40-21-10-8-9-20(34)24(21)35/h8-10,13-15,22-23,25-29,34-35H,11-12H2,1-7H3/t13-,14-,15-,22+,23+,25-,26+,27+,28+,29+/m0/s1
InChIKeyNPKLPNFUXZUKLA-XDRWCESLSA-N
MW612.63 g/mol
LogP2.21
Rot. Bonds10

About [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 58275190) has the molecular formula C29H40O14 and a molecular weight of 612.63 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID58275190
Molecular FormulaC29H40O14
Molecular Weight612.63 g/mol
Exact Mass612.24
IUPAC Name[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](Oc3cccc(O)c3O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H40O14/c1-13-14(2)26(38-18(6)32)29(41-22(13)11-36-16(4)30)43-25-15(3)27(39-19(7)33)28(42-23(25)12-37-17(5)31)40-21-10-8-9-20(34)24(21)35/h8-10,13-15,22-23,25-29,34-35H,11-12H2,1-7H3/t13-,14-,15-,22+,23+,25-,26+,27+,28+,29+/m0/s1
InChIKeyNPKLPNFUXZUKLA-XDRWCESLSA-N
XLogP2.21
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R,6S)-6-(2,3-dihydroxyphenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58275202
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(2-formylphenoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10032925
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-dimethylphenoxy)oxan-2-yl]methyl acetate
CID 129448056
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 40815640

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate (CID 58275190) is [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](Oc3cccc(O)c3O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is NPKLPNFUXZUKLA-XDRWCESLSA-N. The full InChI is InChI=1S/C29H40O14/c1-13-14(2)26(38-18(6)32)29(41-22(13)11-36-16(4)30)43-25-15(3)27(39-19(7)33)28(42-23(25)12-37-17(5)31)40-21-10-8-9-20(34)24(21)35/h8-10,13-15,22-23,25-29,34-35H,11-12H2,1-7H3/t13-,14-,15-,22+,23+,25-,26+,27+,28+,29+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 612.63 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4S,5R,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-(2,3-dihydroxyphenoxy)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58275190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).