2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

C21H30O14 — CID 10864093

IUPAC2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)OC(C)=O)[C@@H]1CC(=O)O
InChIInChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25)/t8?,11-,13-,15-,16-,17+,18-,20?,21+/m1/s1
InChIKeyFWVFWBXGZOLBJL-LXMNZXANSA-N
MW506.46 g/mol
LogP-1.55
Rot. Bonds9

About 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid

2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid (PubChem CID 10864093) has the molecular formula C21H30O14 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
PubChem CID10864093
Molecular FormulaC21H30O14
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
SMILESCOC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)OC(C)=O)[C@@H]1CC(=O)O
InChIInChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25)/t8?,11-,13-,15-,16-,17+,18-,20?,21+/m1/s1
InChIKeyFWVFWBXGZOLBJL-LXMNZXANSA-N
XLogP-1.55
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,3R,4S)-3-[(1S)-1-acetyloxyethyl]-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 162914619
2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 162949267
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10693414
2-[(2S,3S,4S)-5-methoxycarbonyl-3-[(2S)-oxiran-2-yl]-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid
CID 10745933
methyl 1-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
CID 73093346
methyl (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 138106590
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163046495
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426
methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-1-methoxyethoxy]methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
CID 11193737

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid (CID 10864093) is 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid is COC(=O)C1=COC(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C(C)OC(C)=O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid?
The InChIKey is FWVFWBXGZOLBJL-LXMNZXANSA-N. The full InChI is InChI=1S/C21H30O14/c1-8(33-10(3)23)15-11(5-14(24)25)12(19(29)30-4)6-32-20(15)35-21-18(28)17(27)16(26)13(34-21)7-31-9(2)22/h6,8,11,13,15-18,20-21,26-28H,5,7H2,1-4H3,(H,24,25)/t8?,11-,13-,15-,16-,17+,18-,20?,21+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid?
2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid has a molecular weight of 506.46 g/mol, XLogP of -1.55, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(1-acetyloxyethyl)-2-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]acetic acid is sourced from PubChem (CID 10864093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).