(4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one

C34H58O13 — CID 102275940

About (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one

(4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one (PubChem CID 102275940) has the molecular formula C34H58O13 and a molecular weight of 674.82 g/mol. Its IUPAC name is (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one.

Molecular Properties

• Compound Name: (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one
• PubChem CID: 102275940
• Molecular Formula: C34H58O13
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.39
• IUPAC Name: (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one
• SMILES: CCC(=O)/C(C)=C/C(C)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C(C)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C(C)CC
• InChI: InChI=1S/C34H58O13/c1-9-16(3)11-18(5)31(46-33-29(42)27(40)25(38)23(14-35)44-33)20(7)13-21(8)32(19(6)12-17(4)22(37)10-2)47-34-30(43)28(41)26(39)24(15-36)45-34/h11-13,16,19-20,23-36,38-43H,9-10,14-15H2,1-8H3/b17-12+,18-11+,21-13+/t16?,19?,20?,23-,24-,25-,26-,27+,28+,29+,30+,31?,32?,33-,34-/m1/s1
• InChIKey: IIRNCNSOKWSLBX-SJZLKGTOSA-N
• XLogP: 0.49
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one?

The IUPAC name of (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one (CID 102275940) is (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one.

What is the SMILES notation for (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one?

The canonical SMILES for (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one is CCC(=O)/C(C)=C/C(C)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C(C)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(C)=C/C(C)CC.

What is the InChIKey of (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one?

The InChIKey is IIRNCNSOKWSLBX-SJZLKGTOSA-N. The full InChI is InChI=1S/C34H58O13/c1-9-16(3)11-18(5)31(46-33-29(42)27(40)25(38)23(14-35)44-33)20(7)13-21(8)32(19(6)12-17(4)22(37)10-2)47-34-30(43)28(41)26(39)24(15-36)45-34/h11-13,16,19-20,23-36,38-43H,9-10,14-15H2,1-8H3/b17-12+,18-11+,21-13+/t16?,19?,20?,23-,24-,25-,26-,27+,28+,29+,30+,31?,32?,33-,34-/m1/s1.

What are the key properties of (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one?

(4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one has a molecular weight of 674.82 g/mol, XLogP of 0.49, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E,12E)-4,6,8,10,12,14-hexamethyl-7,11-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexadeca-4,8,12-trien-3-one is sourced from PubChem (CID 102275940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).