(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

C18H32O15 — CID 53477865

About (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal

(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (PubChem CID 53477865) has the molecular formula C18H32O15 and a molecular weight of 488.44 g/mol. Its IUPAC name is (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.

Molecular Properties

• Compound Name: (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
• PubChem CID: 53477865
• Molecular Formula: C18H32O15
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.17
• IUPAC Name: (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal
• SMILES: C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C(O)CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6?,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1
• InChIKey: OZIOWHWTZWIMCZ-ZAATXKLJSA-N
• XLogP: -6.70
• TPSA: 256.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	-6.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?

The IUPAC name of (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal (CID 53477865) is (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal.

What is the SMILES notation for (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?

The canonical SMILES for (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is C[C@@H]1O[C@@H](O[C@@H](C=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)C(O)CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?

The InChIKey is OZIOWHWTZWIMCZ-ZAATXKLJSA-N. The full InChI is InChI=1S/C18H32O15/c1-5-9(23)12(26)14(28)17(30-5)32-8(4-21)16(10(24)6(22)2-19)33-18-15(29)13(27)11(25)7(3-20)31-18/h4-20,22-29H,2-3H2,1H3/t5-,6?,7+,8-,9+,10-,11-,12+,13-,14-,15+,16+,17-,18+/m0/s1.

What are the key properties of (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal?

(2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal has a molecular weight of 488.44 g/mol, XLogP of -6.70, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4,5,6-trihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanal is sourced from PubChem (CID 53477865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).