(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

C24H40O5 — CID 171118679

IUPAC(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)20-21(26)18(2)22(27)24(3,29)23(20)28/h26-27,29H,4-17H2,1-3H3/t24-/m1/s1
InChIKeyMSFPCUCFNQTDRR-XMMPIXPASA-N
MW408.58 g/mol
LogP6.01
Rot. Bonds15

About (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one

(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 171118679) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID171118679
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)20-21(26)18(2)22(27)24(3,29)23(20)28/h26-27,29H,4-17H2,1-3H3/t24-/m1/s1
InChIKeyMSFPCUCFNQTDRR-XMMPIXPASA-N
XLogP6.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one (CID 171118679) is (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O.
What is the InChIKey of (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is MSFPCUCFNQTDRR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)20-21(26)18(2)22(27)24(3,29)23(20)28/h26-27,29H,4-17H2,1-3H3/t24-/m1/s1.
What are the key properties of (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one?
(6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 408.58 g/mol, XLogP of 6.01, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171118679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).