calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate

C13H18CaO13 — CID 160967529

About calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate

calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (PubChem CID 160967529) has the molecular formula C13H18CaO13 and a molecular weight of 422.35 g/mol. Its IUPAC name is calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
• PubChem CID: 160967529
• Molecular Formula: C13H18CaO13
• Molecular Weight: 422.35 g/mol
• Exact Mass: 422.04
• IUPAC Name: calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
• SMILES: CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2C(=O)[O-])O[C@H]1C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C13H20O13.Ca/c1-23-6-3(15)5(17)13(26-8(6)10(18)19)25-7-2(14)4(16)12(22)24-9(7)11(20)21;/h2-9,12-17,22H,1H3,(H,18,19)(H,20,21);/q;+2/p-2/t2-,3-,4+,5+,6+,7+,8-,9+,12-,13-;/m1./s1
• InChIKey: SXVBHNXTPNLOKR-FCLWLKJISA-L
• XLogP: -7.61
• TPSA: 218.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.35
LogP ≤ 5	-7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The IUPAC name of calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate (CID 160967529) is calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The canonical SMILES for calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2C(=O)[O-])O[C@H]1C(=O)[O-].[Ca+2].

What is the InChIKey of calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

The InChIKey is SXVBHNXTPNLOKR-FCLWLKJISA-L. The full InChI is InChI=1S/C13H20O13.Ca/c1-23-6-3(15)5(17)13(26-8(6)10(18)19)25-7-2(14)4(16)12(22)24-9(7)11(20)21;/h2-9,12-17,22H,1H3,(H,18,19)(H,20,21);/q;+2/p-2/t2-,3-,4+,5+,6+,7+,8-,9+,12-,13-;/m1./s1.

What are the key properties of calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate?

calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate has a molecular weight of 422.35 g/mol, XLogP of -7.61, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 160967529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).