2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

C27H38O4 — CID 162931452

IUPAC2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CC[C@@H](O)/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CO
InChIInChI=1S/C27H38O4/c1-19(2)12-15-26(30)24(18-28)11-7-10-20(3)8-6-9-21(4)13-14-23-17-25(29)16-22(5)27(23)31/h8,11-13,16-17,26,28,30H,6-7,9-10,14-15,18H2,1-5H3/b20-8+,21-13+,24-11+/t26-/m1/s1
InChIKeyBSOTZKGEWFTERO-YXOCCJLKSA-N
MW426.60 g/mol
LogP5.49
Rot. Bonds12

About 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 162931452) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID162931452
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=CC[C@@H](O)/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CO
InChIInChI=1S/C27H38O4/c1-19(2)12-15-26(30)24(18-28)11-7-10-20(3)8-6-9-21(4)13-14-23-17-25(29)16-22(5)27(23)31/h8,11-13,16-17,26,28,30H,6-7,9-10,14-15,18H2,1-5H3/b20-8+,21-13+,24-11+/t26-/m1/s1
InChIKeyBSOTZKGEWFTERO-YXOCCJLKSA-N
XLogP5.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione (CID 162931452) is 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is CC(C)=CC[C@@H](O)/C(=C/CC/C(C)=C/CC/C(C)=C/CC1=CC(=O)C=C(C)C1=O)CO.
What is the InChIKey of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is BSOTZKGEWFTERO-YXOCCJLKSA-N. The full InChI is InChI=1S/C27H38O4/c1-19(2)12-15-26(30)24(18-28)11-7-10-20(3)8-6-9-21(4)13-14-23-17-25(29)16-22(5)27(23)31/h8,11-13,16-17,26,28,30H,6-7,9-10,14-15,18H2,1-5H3/b20-8+,21-13+,24-11+/t26-/m1/s1.
What are the key properties of 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 426.60 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E,10E,12R)-12-hydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 162931452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).