[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate

C44H80O16 — CID 90109088

About [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate

[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate (PubChem CID 90109088) has the molecular formula C44H80O16 and a molecular weight of 865.11 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
• PubChem CID: 90109088
• Molecular Formula: C44H80O16
• Molecular Weight: 865.11 g/mol
• Exact Mass: 864.54
• IUPAC Name: [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
• SMILES: CCCCCCCC(=O)OC[C@H]1O[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCC)[C@@H](OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC
• InChI: InChI=1S/C44H80O16/c1-5-9-13-17-21-25-33(47)55-30-32-40(57-34(48)26-22-18-14-10-6-2)41(58-35(49)27-23-19-15-11-7-3)42(59-36(50)28-24-20-16-12-8-4)44(56-32)60-43(54)39(53)38(52)37(51)31(46)29-45/h31-32,37-46,51-54H,5-30H2,1-4H3/t31-,32-,37-,38+,39+,40-,41+,42+,43?,44-/m1/s1
• InChIKey: DFUFIWTXLRQKBV-XGTRMQIUSA-N
• XLogP: 5.20
• TPSA: 245.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	865.11
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate (CID 90109088) is [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1O[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCC)[C@@H](OC(=O)CCCCCCC)[C@@H]1OC(=O)CCCCCCC.

What is the InChIKey of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate?

The InChIKey is DFUFIWTXLRQKBV-XGTRMQIUSA-N. The full InChI is InChI=1S/C44H80O16/c1-5-9-13-17-21-25-33(47)55-30-32-40(57-34(48)26-22-18-14-10-6-2)41(58-35(49)27-23-19-15-11-7-3)42(59-36(50)28-24-20-16-12-8-4)44(56-32)60-43(54)39(53)38(52)37(51)31(46)29-45/h31-32,37-46,51-54H,5-30H2,1-4H3/t31-,32-,37-,38+,39+,40-,41+,42+,43?,44-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate?

[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate has a molecular weight of 865.11 g/mol, XLogP of 5.20, 36 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate is sourced from PubChem (CID 90109088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).