2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid

C17H24O14 — CID 134715173

IUPAC2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](O)(CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C17H24O14/c1-28-14(26)6-5-29-16(17(27,3-10(21)22)7(6)2-9(19)20)31-15-13(25)12(24)11(23)8(4-18)30-15/h5,7-8,11-13,15-16,18,23-25,27H,2-4H2,1H3,(H,19,20)(H,21,22)/t7-,8-,11-,12+,13-,15+,16+,17+/m1/s1
InChIKeyZGRZULFRVWCUPF-APYHETFTSA-N
MW452.37 g/mol
LogP-3.49
Rot. Bonds8

About 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid

2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid (PubChem CID 134715173) has the molecular formula C17H24O14 and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid
PubChem CID134715173
Molecular FormulaC17H24O14
Molecular Weight452.37 g/mol
Exact Mass452.12
IUPAC Name2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](O)(CC(=O)O)[C@@H]1CC(=O)O
InChIInChI=1S/C17H24O14/c1-28-14(26)6-5-29-16(17(27,3-10(21)22)7(6)2-9(19)20)31-15-13(25)12(24)11(23)8(4-18)30-15/h5,7-8,11-13,15-16,18,23-25,27H,2-4H2,1H3,(H,19,20)(H,21,22)/t7-,8-,11-,12+,13-,15+,16+,17+/m1/s1
InChIKeyZGRZULFRVWCUPF-APYHETFTSA-N
XLogP-3.49
TPSA229.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.37
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid with MolForge

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Related Compounds

methyl (1S,4aS,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 124900145
methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162368171
methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 24721095
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
methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162963052
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
methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4H-pyran-3-carboxylate
CID 74827174
methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 24721557
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 (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 71676045
methyl (1S,4aS,6R,7S,7aR)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 124916903
methyl (1S,4aS,6S,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 154040752

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid (CID 134715173) is 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@](O)(CC(=O)O)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid?
The InChIKey is ZGRZULFRVWCUPF-APYHETFTSA-N. The full InChI is InChI=1S/C17H24O14/c1-28-14(26)6-5-29-16(17(27,3-10(21)22)7(6)2-9(19)20)31-15-13(25)12(24)11(23)8(4-18)30-15/h5,7-8,11-13,15-16,18,23-25,27H,2-4H2,1H3,(H,19,20)(H,21,22)/t7-,8-,11-,12+,13-,15+,16+,17+/m1/s1.
What are the key properties of 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid?
2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid has a molecular weight of 452.37 g/mol, XLogP of -3.49, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid is sourced from PubChem (CID 134715173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).