[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate

C24H38O6 — CID 102163922

IUPAC[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(30-18(2)25)16-20-23(27)21(26)17-22(29-3)24(20)28/h17,19,27H,4-16H2,1-3H3/t19-/m1/s1
InChIKeyUXLMJHNFDRMGPW-LJQANCHMSA-N
MW422.56 g/mol
LogP5.50
Rot. Bonds16

About [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate

[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate (PubChem CID 102163922) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
PubChem CID102163922
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
SMILESCCCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(30-18(2)25)16-20-23(27)21(26)17-22(29-3)24(20)28/h17,19,27H,4-16H2,1-3H3/t19-/m1/s1
InChIKeyUXLMJHNFDRMGPW-LJQANCHMSA-N
XLogP5.50
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The IUPAC name of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate (CID 102163922) is [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate is CCCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O.
What is the InChIKey of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
The InChIKey is UXLMJHNFDRMGPW-LJQANCHMSA-N. The full InChI is InChI=1S/C24H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-19(30-18(2)25)16-20-23(27)21(26)17-22(29-3)24(20)28/h17,19,27H,4-16H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate?
[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate has a molecular weight of 422.56 g/mol, XLogP of 5.50, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate is sourced from PubChem (CID 102163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).