2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

C15H22O4 — CID 54589695

IUPAC2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@H](C)CC[C@@H](O)C(C)(C)O)=CC1=O
InChIInChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,18-19H,5-6H2,1-4H3/t9-,14-/m1/s1
InChIKeyLZEFTUMPIKBQII-YMTOWFKASA-N
MW266.34 g/mol
LogP1.56
Rot. Bonds5

About 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 54589695) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID54589695
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C([C@H](C)CC[C@@H](O)C(C)(C)O)=CC1=O
InChIInChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,18-19H,5-6H2,1-4H3/t9-,14-/m1/s1
InChIKeyLZEFTUMPIKBQII-YMTOWFKASA-N
XLogP1.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione (CID 54589695) is 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C([C@H](C)CC[C@@H](O)C(C)(C)O)=CC1=O.
What is the InChIKey of 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LZEFTUMPIKBQII-YMTOWFKASA-N. The full InChI is InChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h7-9,14,18-19H,5-6H2,1-4H3/t9-,14-/m1/s1.
What are the key properties of 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione?
2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54589695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).