(2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol

C18H30O16 — CID 171124773

About (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol

(2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol (PubChem CID 171124773) has the molecular formula C18H30O16 and a molecular weight of 502.42 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol
• PubChem CID: 171124773
• Molecular Formula: C18H30O16
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.15
• IUPAC Name: (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol
• SMILES: OC[C@H]1O[C@@]2(O[C@@H]2[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H30O16/c19-1-3-5(21)9(25)14(28)18(33-3)15(34-18)13-7(23)6(22)11(27)17(32-13)31-12-4(2-20)30-16(29)10(26)8(12)24/h3-17,19-29H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-,18-/m1/s1
• InChIKey: DXGYCYFBFUBXGN-QPHPXBODSA-N
• XLogP: -7.82
• TPSA: 271.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	-7.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol?

The IUPAC name of (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol (CID 171124773) is (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol.

What is the SMILES notation for (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol?

The canonical SMILES for (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol is OC[C@H]1O[C@@]2(O[C@@H]2[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol?

The InChIKey is DXGYCYFBFUBXGN-QPHPXBODSA-N. The full InChI is InChI=1S/C18H30O16/c19-1-3-5(21)9(25)14(28)18(33-3)15(34-18)13-7(23)6(22)11(27)17(32-13)31-12-4(2-20)30-16(29)10(26)8(12)24/h3-17,19-29H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-,18-/m1/s1.

What are the key properties of (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol?

(2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol has a molecular weight of 502.42 g/mol, XLogP of -7.82, 5 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R,7R)-7-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]-1,8-dioxaspiro[2.5]octane-4,5,6-triol is sourced from PubChem (CID 171124773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).