[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate

C22H38O5 — CID 155522965

IUPAC[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](CC1=CC(O)C=C(OC)C1O)OC(C)=O
InChIInChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,19-20,22,24-25H,4-13,15H2,1-3H3/t19?,20-,22?/m1/s1
InChIKeyOZUWPSXZAKBEHP-SNCIUUNGSA-N
MW382.54 g/mol
LogP4.42
Rot. Bonds14

About [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate

[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate (PubChem CID 155522965) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
PubChem CID155522965
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate
SMILESCCCCCCCCCCC[C@H](CC1=CC(O)C=C(OC)C1O)OC(C)=O
InChIInChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,19-20,22,24-25H,4-13,15H2,1-3H3/t19?,20-,22?/m1/s1
InChIKeyOZUWPSXZAKBEHP-SNCIUUNGSA-N
XLogP4.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
The IUPAC name of [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate (CID 155522965) is [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate is CCCCCCCCCCC[C@H](CC1=CC(O)C=C(OC)C1O)OC(C)=O.
What is the InChIKey of [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
The InChIKey is OZUWPSXZAKBEHP-SNCIUUNGSA-N. The full InChI is InChI=1S/C22H38O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,19-20,22,24-25H,4-13,15H2,1-3H3/t19?,20-,22?/m1/s1.
What are the key properties of [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate?
[(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate has a molecular weight of 382.54 g/mol, XLogP of 4.42, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,6-dihydroxy-5-methoxycyclohexa-1,4-dien-1-yl)tridecan-2-yl] acetate is sourced from PubChem (CID 155522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).