2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one

C23H36O6 — CID 70843888

IUPAC2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCCC1CC(=O)C(O)=C(C2=CC(O)C(O)C(O)=C2)O1
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(26)22(28)23(29-17)16-13-18(24)21(27)19(25)14-16/h13-14,17-18,21,24-25,27-28H,2-12,15H2,1H3
InChIKeyMZYJXIADRGKCCX-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.53
Rot. Bonds12

About 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one

2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one (PubChem CID 70843888) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one
PubChem CID70843888
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one
SMILESCCCCCCCCCCCCC1CC(=O)C(O)=C(C2=CC(O)C(O)C(O)=C2)O1
InChIInChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(26)22(28)23(29-17)16-13-18(24)21(27)19(25)14-16/h13-14,17-18,21,24-25,27-28H,2-12,15H2,1H3
InChIKeyMZYJXIADRGKCCX-UHFFFAOYSA-N
XLogP4.53
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one?
The IUPAC name of 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one (CID 70843888) is 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one?
The canonical SMILES for 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one is CCCCCCCCCCCCC1CC(=O)C(O)=C(C2=CC(O)C(O)C(O)=C2)O1.
What is the InChIKey of 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one?
The InChIKey is MZYJXIADRGKCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-20(26)22(28)23(29-17)16-13-18(24)21(27)19(25)14-16/h13-14,17-18,21,24-25,27-28H,2-12,15H2,1H3.
What are the key properties of 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one?
2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one has a molecular weight of 408.54 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 70843888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).