2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one

C10H10O4 — CID 170534273

IUPAC2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(OC2COC2)cccc1O
InChIInChI=1S/C10H10O4/c11-9-3-1-2-7(4-10(9)12)14-8-5-13-6-8/h1-4,8H,5-6H2,(H,11,12)
InChIKeyXSMGOTHOEYMDIK-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.53
Rot. Bonds2

About 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one

2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 170534273) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
PubChem CID170534273
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(OC2COC2)cccc1O
InChIInChI=1S/C10H10O4/c11-9-3-1-2-7(4-10(9)12)14-8-5-13-6-8/h1-4,8H,5-6H2,(H,11,12)
InChIKeyXSMGOTHOEYMDIK-UHFFFAOYSA-N
XLogP0.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-Cycloheptatrien-1-one, 3,4-dimethoxy-2-hydroxy-
CID 50539
2-methoxyethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570635
3-Cyclobutoxy-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279077
4-Cyclobutoxy-2-fluoro-7-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279080
3-Cyclopropoxy-7-fluoro-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279137
2,5-Dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
CID 102180308
5-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 85623323
4-Ethoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 101076460
2-Hydroxy-4-isopropoxycyclohepta-2,4,6-trien-1-one
CID 153898424
3-Cyclobutoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279058
2-Hydroxy-5-isopropoxycyclohepta-2,4,6-trien-1-one
CID 156279060
4-Cyclobutoxy-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156279074

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one (CID 170534273) is 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one is O=c1cc(OC2COC2)cccc1O.
What is the InChIKey of 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is XSMGOTHOEYMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c11-9-3-1-2-7(4-10(9)12)14-8-5-13-6-8/h1-4,8H,5-6H2,(H,11,12).
What are the key properties of 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 194.19 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 170534273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).