3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one

C68H110O6 — CID 158491456

About 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one

3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one (PubChem CID 158491456) has the molecular formula C68H110O6 and a molecular weight of 1023.62 g/mol. Its IUPAC name is 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one
• PubChem CID: 158491456
• Molecular Formula: C68H110O6
• Molecular Weight: 1023.62 g/mol
• Exact Mass: 1022.83
• IUPAC Name: 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OCC(=O)C(C)C)c(C)c(C)c2O1.Cc1c(C)c2c(c(C)c1OCC(=O)C(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C34H58O3.C34H52O3/c2*1-23(2)14-11-15-25(5)16-12-17-26(6)18-13-20-34(10)21-19-30-29(9)32(36-22-31(35)24(3)4)27(7)28(8)33(30)37-34/h23-26H,11-22H2,1-10H3;14,16,18,24H,11-13,15,17,19-22H2,1-10H3/b;25-16+,26-18+/t25-,26-,34-;34-/m11/s1
• InChIKey: HITADBZVWZDAKS-RUBDKRSCSA-N
• XLogP: 19.24
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.62
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one?

The IUPAC name of 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one (CID 158491456) is 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one.

What is the SMILES notation for 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one?

The canonical SMILES for 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(OCC(=O)C(C)C)c(C)c(C)c2O1.Cc1c(C)c2c(c(C)c1OCC(=O)C(C)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one?

The InChIKey is HITADBZVWZDAKS-RUBDKRSCSA-N. The full InChI is InChI=1S/C34H58O3.C34H52O3/c2*1-23(2)14-11-15-25(5)16-12-17-26(6)18-13-20-34(10)21-19-30-29(9)32(36-22-31(35)24(3)4)27(7)28(8)33(30)37-34/h23-26H,11-22H2,1-10H3;14,16,18,24H,11-13,15,17,19-22H2,1-10H3/b;25-16+,26-18+/t25-,26-,34-;34-/m11/s1.

What are the key properties of 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one?

3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one has a molecular weight of 1023.62 g/mol, XLogP of 19.24, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one;3-methyl-1-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butan-2-one is sourced from PubChem (CID 158491456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).