(3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)

C24H38NiO18 — CID 175692656

About (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)

(3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+) (PubChem CID 175692656) has the molecular formula C24H38NiO18 and a molecular weight of 673.24 g/mol. Its IUPAC name is (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+).

Molecular Properties

• Compound Name: (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)
• PubChem CID: 175692656
• Molecular Formula: C24H38NiO18
• Molecular Weight: 673.24 g/mol
• Exact Mass: 672.14
• IUPAC Name: (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)
• SMILES: OC[CH-][C@H](O)[C@H](O)[C@@H](O)[CH-]O[C@@H]1C2COC1C(O)[C@H](O[C@@H]1C(O)[C@H](O[C@@H]3C4COC3C(O)C(O)O4)O[C@H](CO)C1O)O2.[Ni+2]
• InChI: InChI=1S/C24H38O18.Ni/c25-2-1-7(27)12(29)8(28)4-35-17-10-5-37-21(17)16(33)24(40-10)42-19-13(30)9(3-26)39-23(15(19)32)41-18-11-6-36-20(18)14(31)22(34)38-11;/h1,4,7-34H,2-3,5-6H2;/q-2;+2/t7-,8-,9+,10?,11?,12-,13?,14?,15?,16?,17+,18+,19-,20?,21?,22?,23-,24-;/m0./s1
• InChIKey: IRDGWOWRLKASHN-IBYVRJEPSA-N
• XLogP: -7.02
• TPSA: 276.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.24
LogP ≤ 5	-7.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)?

The IUPAC name of (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+) (CID 175692656) is (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+).

What is the SMILES notation for (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)?

The canonical SMILES for (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+) is OC[CH-][C@H](O)[C@H](O)[C@@H](O)[CH-]O[C@@H]1C2COC1C(O)[C@H](O[C@@H]1C(O)[C@H](O[C@@H]3C4COC3C(O)C(O)O4)O[C@H](CO)C1O)O2.[Ni+2].

What is the InChIKey of (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)?

The InChIKey is IRDGWOWRLKASHN-IBYVRJEPSA-N. The full InChI is InChI=1S/C24H38O18.Ni/c25-2-1-7(27)12(29)8(28)4-35-17-10-5-37-21(17)16(33)24(40-10)42-19-13(30)9(3-26)39-23(15(19)32)41-18-11-6-36-20(18)14(31)22(34)38-11;/h1,4,7-34H,2-3,5-6H2;/q-2;+2/t7-,8-,9+,10?,11?,12-,13?,14?,15?,16?,17+,18+,19-,20?,21?,22?,23-,24-;/m0./s1.

What are the key properties of (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+)?

(3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+) has a molecular weight of 673.24 g/mol, XLogP of -7.02, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S)-6-[[(3S,8R)-3-[(2S,4S,6R)-2-[[(8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]hexane-1,3,4,5-tetrol;nickel(2+) is sourced from PubChem (CID 175692656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).