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

C22H34O6 — CID 70843826

IUPAC2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one
SMILESCCCCCCCCCCCCC1OC(C2=CC(O)C(O)C(O)=C2)=C(O)C1=O
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-18-20(26)21(27)22(28-18)15-13-16(23)19(25)17(24)14-15/h13-14,16,18-19,23-25,27H,2-12H2,1H3
InChIKeyLMOSQMCBSYFDNW-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.14
Rot. Bonds12

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

2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one (PubChem CID 70843826) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one.

Molecular Properties

Compound Name2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one
PubChem CID70843826
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one
SMILESCCCCCCCCCCCCC1OC(C2=CC(O)C(O)C(O)=C2)=C(O)C1=O
InChIInChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-18-20(26)21(27)22(28-18)15-13-16(23)19(25)17(24)14-15/h13-14,16,18-19,23-25,27H,2-12H2,1H3
InChIKeyLMOSQMCBSYFDNW-UHFFFAOYSA-N
XLogP4.14
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.14
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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Related Compounds

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
2H-1-Benzoxacyclohexadecin-16(18aH)-one, 3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-18,18a-dihydroxy-2-methyl-
CID 579930
6-(Cyclopenten-1-yl)-6-hydroxy-4-methoxy-5-methyl-2,3-di(propan-2-yloxy)cyclohexa-2,4-dien-1-one
CID 10592971
methyl 6-[6-(hydroxymethyl)-2-[(E)-3-hydroxyoct-1-enyl]-4-oxopyran-3-yl]oxyhexanoate
CID 23344860
Methyl 6-[6-(hydroxymethyl)-2-(3-hydroxyoct-1-enyl)-4-oxopyran-3-yl]oxyhexanoate
CID 54086731
6-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-methylidene-2H-furan-3-yl]oxy]-2,4,4-trimethyl-3-(2-methylprop-1-enyl)cyclohex-2-en-1-one
CID 58761072
2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-4-methylidenecyclohexa-2,5-dien-1-one
CID 68029149
4-heptadec-1-en-2-yl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 70323202
2-Dodecyl-5-hydroxy-6-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)-2,3-dihydropyran-4-one
CID 70843888
4-Hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one
CID 123322929
4-Hydroxy-3,6-dimethoxy-2-undec-10-enylcyclohexa-2,5-dien-1-one
CID 123481107
3-(13-hydroxy-10-oxotetradecyl)-3H-2-benzofuran-5-one
CID 132060065

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one?
The IUPAC name of 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one (CID 70843826) is 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one.
What is the SMILES notation for 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one?
The canonical SMILES for 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one is CCCCCCCCCCCCC1OC(C2=CC(O)C(O)C(O)=C2)=C(O)C1=O.
What is the InChIKey of 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one?
The InChIKey is LMOSQMCBSYFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-18-20(26)21(27)22(28-18)15-13-16(23)19(25)17(24)14-15/h13-14,16,18-19,23-25,27H,2-12H2,1H3.
What are the key properties of 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one?
2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one has a molecular weight of 394.51 g/mol, XLogP of 4.14, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-4-hydroxy-5-(3,4,5-trihydroxycyclohexa-1,5-dien-1-yl)furan-3-one is sourced from PubChem (CID 70843826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).