[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C38H60O14 — CID 169442364

About [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 169442364) has the molecular formula C38H60O14 and a molecular weight of 740.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
• PubChem CID: 169442364
• Molecular Formula: C38H60O14
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.40
• IUPAC Name: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
• SMILES: CC(C)Cc1ccc(C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1.CC(C)Cc1ccc(C(C)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
• InChI: InChI=1S/2C19H30O7/c2*1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h2*4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16+,17+,18+;12?,15-,16+,17-,18-/m01/s1
• InChIKey: NEJPNLAIRYMLNV-DDVABBTKSA-N
• XLogP: -0.06
• TPSA: 254.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?

The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 169442364) is [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?

The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)cc1.CC(C)Cc1ccc(C(C)C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?

The InChIKey is NEJPNLAIRYMLNV-DDVABBTKSA-N. The full InChI is InChI=1S/2C19H30O7/c2*1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h2*4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16+,17+,18+;12?,15-,16+,17-,18-/m01/s1.

What are the key properties of [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?

[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 740.88 g/mol, XLogP of -0.06, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 169442364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).