(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid

C18H26O20 — CID 71153812

About (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid

(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid (PubChem CID 71153812) has the molecular formula C18H26O20 and a molecular weight of 562.39 g/mol. Its IUPAC name is (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
• PubChem CID: 71153812
• Molecular Formula: C18H26O20
• Molecular Weight: 562.39 g/mol
• Exact Mass: 562.10
• IUPAC Name: (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
• SMILES: O=C(O)C(O)C(O)[C@H](O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)C(O)C2O)[C@H](O)C1O)C(O)C(=O)O
• InChI: InChI=1S/C18H26O20/c19-1-2(20)11(15(31)32)37-17(6(1)24)36-10-4(22)7(25)18(38-12(10)16(33)34)35-9(8(26)14(29)30)3(21)5(23)13(27)28/h1-12,17-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t1?,2-,3?,4+,5?,6?,7?,8?,9-,10-,11+,12?,17+,18+/m0/s1
• InChIKey: YZXWIOJWYBJKGN-UPDXPOLOSA-N
• XLogP: -7.57
• TPSA: 347.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.39
LogP ≤ 5	-7.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid?

The IUPAC name of (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid (CID 71153812) is (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid.

What is the SMILES notation for (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid?

The canonical SMILES for (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid is O=C(O)C(O)C(O)[C@H](O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)C(O)C2O)[C@H](O)C1O)C(O)C(=O)O.

What is the InChIKey of (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid?

The InChIKey is YZXWIOJWYBJKGN-UPDXPOLOSA-N. The full InChI is InChI=1S/C18H26O20/c19-1-2(20)11(15(31)32)37-17(6(1)24)36-10-4(22)7(25)18(38-12(10)16(33)34)35-9(8(26)14(29)30)3(21)5(23)13(27)28/h1-12,17-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t1?,2-,3?,4+,5?,6?,7?,8?,9-,10-,11+,12?,17+,18+/m0/s1.

What are the key properties of (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid?

(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid has a molecular weight of 562.39 g/mol, XLogP of -7.57, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid is sourced from PubChem (CID 71153812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).