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

C22H34O6 — CID 102163920

IUPAC[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C22H34O6/c1-4-5-6-7-8-9-10-11-12-13-17(28-16(2)23)14-18-21(25)19(24)15-20(27-3)22(18)26/h15,17,25H,4-14H2,1-3H3/t17-/m1/s1
InChIKeyZYWAVLTZNSYXDF-QGZVFWFLSA-N
MW394.51 g/mol
LogP4.72
Rot. Bonds14

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

[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate (PubChem CID 102163920) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
PubChem CID102163920
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](CC1=C(O)C(=O)C=C(OC)C1=O)OC(C)=O
InChIInChI=1S/C22H34O6/c1-4-5-6-7-8-9-10-11-12-13-17(28-16(2)23)14-18-21(25)19(24)15-20(27-3)22(18)26/h15,17,25H,4-14H2,1-3H3/t17-/m1/s1
InChIKeyZYWAVLTZNSYXDF-QGZVFWFLSA-N
XLogP4.72
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.72
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)tridecan-2-yl] acetate?
The IUPAC name of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate (CID 102163920) is [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate is CCCCCCCCCCC[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)tridecan-2-yl] acetate?
The InChIKey is ZYWAVLTZNSYXDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H34O6/c1-4-5-6-7-8-9-10-11-12-13-17(28-16(2)23)14-18-21(25)19(24)15-20(27-3)22(18)26/h15,17,25H,4-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
[(2R)-1-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 4.72, 14 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)tridecan-2-yl] acetate is sourced from PubChem (CID 102163920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).