(4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one

C13H20O12 — CID 22882898

About (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one

(4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one (PubChem CID 22882898) has the molecular formula C13H20O12 and a molecular weight of 368.29 g/mol. Its IUPAC name is (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one.

Molecular Properties

• Compound Name: (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one
• PubChem CID: 22882898
• Molecular Formula: C13H20O12
• Molecular Weight: 368.29 g/mol
• Exact Mass: 368.10
• IUPAC Name: (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one
• SMILES: O=C1OC[C@]12O[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO)[C@H](O)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C13H20O12/c14-1-3-8(4(15)6(17)10(20)23-3)24-11-7(18)5(16)9(19)13(25-11)2-22-12(13)21/h3-11,14-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9-,10+,11-,13-/m1/s1
• InChIKey: ZYBVLRFMFPCTPB-PKTWHRPDSA-N
• XLogP: -5.46
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	368.29
LogP ≤ 5	-5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one?

The IUPAC name of (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one (CID 22882898) is (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one.

What is the SMILES notation for (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one?

The canonical SMILES for (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one is O=C1OC[C@]12O[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO)[C@H](O)[C@@H](O)[C@H]2O.

What is the InChIKey of (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one?

The InChIKey is ZYBVLRFMFPCTPB-PKTWHRPDSA-N. The full InChI is InChI=1S/C13H20O12/c14-1-3-8(4(15)6(17)10(20)23-3)24-11-7(18)5(16)9(19)13(25-11)2-22-12(13)21/h3-11,14-20H,1-2H2/t3-,4-,5-,6-,7-,8-,9-,10+,11-,13-/m1/s1.

What are the key properties of (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one?

(4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one has a molecular weight of 368.29 g/mol, XLogP of -5.46, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,7R,8S,9R)-7,8,9-trihydroxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,5-dioxaspiro[3.5]nonan-3-one is sourced from PubChem (CID 22882898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).