(2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol

C16H32O10 — CID 58201976

About (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol

(2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol (PubChem CID 58201976) has the molecular formula C16H32O10 and a molecular weight of 384.42 g/mol. Its IUPAC name is (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol
• PubChem CID: 58201976
• Molecular Formula: C16H32O10
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.20
• IUPAC Name: (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol
• SMILES: CC(C)(C)C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C16H32O10/c1-16(2,3)4-7(19)14(10(21)8(20)5-17)26-15-13(24)12(23)11(22)9(6-18)25-15/h7-15,17-24H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13+,14+,15+/m0/s1
• InChIKey: BCMYNFYIBSKPOB-KXEXLPOGSA-N
• XLogP: -3.32
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol?

The IUPAC name of (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol (CID 58201976) is (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol.

What is the SMILES notation for (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol?

The canonical SMILES for (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol is CC(C)(C)C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol?

The InChIKey is BCMYNFYIBSKPOB-KXEXLPOGSA-N. The full InChI is InChI=1S/C16H32O10/c1-16(2,3)4-7(19)14(10(21)8(20)5-17)26-15-13(24)12(23)11(22)9(6-18)25-15/h7-15,17-24H,4-6H2,1-3H3/t7-,8+,9+,10-,11-,12-,13+,14+,15+/m0/s1.

What are the key properties of (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol?

(2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol has a molecular weight of 384.42 g/mol, XLogP of -3.32, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol is sourced from PubChem (CID 58201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).