3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol

C79H164O49 — CID 162249983

About 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol

3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol (PubChem CID 162249983) has the molecular formula C79H164O49 and a molecular weight of 1898.13 g/mol. Its IUPAC name is 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol
• PubChem CID: 162249983
• Molecular Formula: C79H164O49
• Molecular Weight: 1898.13 g/mol
• Exact Mass: 1897.03
• IUPAC Name: 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol
• SMILES: CC(COCC(O)CO)COCC(O)CO.CCC(O)COCC(COCC(O)CO)OCC(COC(COCC(O)CO)COCC(O)CO)OC[C@@H](C)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO.C[C@@H](COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)OCCC(O)CO
• InChI: InChI=1S/C47H96O29.C22H46O14.C10H22O6/c1-3-34(55)13-63-21-42(22-64-14-35(56)4-48)73-29-46(30-74-43(23-65-15-36(57)5-49)24-66-16-37(58)6-50)71-11-33(2)12-72-47(31-75-44(25-67-17-38(59)7-51)26-68-18-39(60)8-52)32-76-45(27-69-19-40(61)9-53)28-70-20-41(62)10-54;1-16(8-35-21(13-31-10-18(28)5-24)14-32-11-19(29)6-25)9-36-22(15-33-12-20(30)7-26)34-3-2-17(27)4-23;1-8(4-15-6-9(13)2-11)5-16-7-10(14)3-12/h33-62H,3-32H2,1-2H3;16-30H,2-15H2,1H3;8-14H,2-7H2,1H3/t33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?;16-,17?,18?,19?,20?,21?,22?;/m10./s1
• InChIKey: ZXVXJLXCDZSHIY-YVPNPIOLSA-N
• XLogP: -13.11
• TPSA: 749.27 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 49
• Rotatable Bonds: 94
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.13
LogP ≤ 5	-13.11
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol?

The IUPAC name of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol (CID 162249983) is 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol?

The canonical SMILES for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol is CC(COCC(O)CO)COCC(O)CO.CCC(O)COCC(COCC(O)CO)OCC(COC(COCC(O)CO)COCC(O)CO)OC[C@@H](C)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO.C[C@@H](COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)OCCC(O)CO.

What is the InChIKey of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol?

The InChIKey is ZXVXJLXCDZSHIY-YVPNPIOLSA-N. The full InChI is InChI=1S/C47H96O29.C22H46O14.C10H22O6/c1-3-34(55)13-63-21-42(22-64-14-35(56)4-48)73-29-46(30-74-43(23-65-15-36(57)5-49)24-66-16-37(58)6-50)71-11-33(2)12-72-47(31-75-44(25-67-17-38(59)7-51)26-68-18-39(60)8-52)32-76-45(27-69-19-40(61)9-53)28-70-20-41(62)10-54;1-16(8-35-21(13-31-10-18(28)5-24)14-32-11-19(29)6-25)9-36-22(15-33-12-20(30)7-26)34-3-2-17(27)4-23;1-8(4-15-6-9(13)2-11)5-16-7-10(14)3-12/h33-62H,3-32H2,1-2H3;16-30H,2-15H2,1H3;8-14H,2-7H2,1H3/t33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?;16-,17?,18?,19?,20?,21?,22?;/m10./s1.

What are the key properties of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol?

3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol has a molecular weight of 1898.13 g/mol, XLogP of -13.11, 94 rotatable bonds, 27 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol;4-[1-[(2S)-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]-2-methylpropoxy]-2-(2,3-dihydroxypropoxy)ethoxy]butane-1,2-diol;3-[3-(2,3-dihydroxypropoxy)-2-methylpropoxy]propane-1,2-diol is sourced from PubChem (CID 162249983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).