2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C58H90O6 — CID 160987937

About 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 160987937) has the molecular formula C58H90O6 and a molecular weight of 883.35 g/mol. Its IUPAC name is 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• PubChem CID: 160987937
• Molecular Formula: C58H90O6
• Molecular Weight: 883.35 g/mol
• Exact Mass: 882.67
• IUPAC Name: 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)CCc1c(C)c(O)c(C)c(C)c1O
• InChI: InChI=1S/C29H46O3.C29H44O3/c2*1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,30-32H,9-11,13,15,17-19H2,1-8H3;12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b2*21-14+,22-16+/t2*29-/m00/s1
• InChIKey: TUFMDTNXQGNMRA-OKTQHRMOSA-N
• XLogP: 15.43
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.35
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The IUPAC name of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 160987937) is 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O.CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@](C)(O)CCc1c(C)c(O)c(C)c(C)c1O.

What is the InChIKey of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

The InChIKey is TUFMDTNXQGNMRA-OKTQHRMOSA-N. The full InChI is InChI=1S/C29H46O3.C29H44O3/c2*1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,30-32H,9-11,13,15,17-19H2,1-8H3;12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b2*21-14+,22-16+/t2*29-/m00/s1.

What are the key properties of 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?

2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 883.35 g/mol, XLogP of 15.43, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylbenzene-1,4-diol;2-[(3S,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160987937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).