2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C51H88O28 — CID 162876394

About 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 162876394) has the molecular formula C51H88O28 and a molecular weight of 1149.24 g/mol. Its IUPAC name is 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 162876394
• Molecular Formula: C51H88O28
• Molecular Weight: 1149.24 g/mol
• Exact Mass: 1148.55
• IUPAC Name: 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: CC(=CCOC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CCC=C(C)CCCC(C)COC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C51H88O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,14,21-67H,8-9,11-13,15-18H2,1-7H3
• InChIKey: CEHGKENYDAWPIF-UHFFFAOYSA-N
• XLogP: -5.49
• TPSA: 434.44 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.24
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 162876394) is 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC(=CCOC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)CCC=C(C)CCCC(C)COC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is CEHGKENYDAWPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H88O28/c1-19(11-9-13-21(3)18-69-51-45(79-49-41(67)37(63)31(57)25(7)73-49)43(33(59)27(17-53)75-51)77-47-39(65)35(61)29(55)23(5)71-47)10-8-12-20(2)14-15-68-50-44(78-48-40(66)36(62)30(56)24(6)72-48)42(32(58)26(16-52)74-50)76-46-38(64)34(60)28(54)22(4)70-46/h10,14,21-67H,8-9,11-13,15-18H2,1-7H3.

What are the key properties of 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?

2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 1149.24 g/mol, XLogP of -5.49, 23 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 162876394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).