2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one

C9H10O5 — CID 102180308

IUPAC2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(OCCO)c(O)ccc1O
InChIInChI=1S/C9H10O5/c10-3-4-14-9-5-8(13)6(11)1-2-7(9)12/h1-2,5,10,12H,3-4H2,(H,11,13)
InChIKeyOPDBEQFZPMWIGM-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.17
Rot. Bonds3

About 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one

2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one (PubChem CID 102180308) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
PubChem CID102180308
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(OCCO)c(O)ccc1O
InChIInChI=1S/C9H10O5/c10-3-4-14-9-5-8(13)6(11)1-2-7(9)12/h1-2,5,10,12H,3-4H2,(H,11,13)
InChIKeyOPDBEQFZPMWIGM-UHFFFAOYSA-N
XLogP-0.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bikojic acid
CID 89014314
2,4,6-Cycloheptatrien-1-one, 3,4-dimethoxy-2-hydroxy-
CID 50539
2-(2-hydroxyethoxy)ethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 25181465
2-hydroxyethyl 3-(5-hydroxy-4-oxo-4H-pyran-2-yl)acrylate
CID 44570637
4-Hydroxy-3-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one
CID 102180307
2-(Hydroxymethyl)-5-prop-2-enoxypyran-4-one
CID 20579589
3-hydroxy-6-(hydroxymethyl)-2-[(E)-prop-1-enyl]pyran-4-one
CID 87986281
2-Hydroxy-3-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
CID 170534239
2-Hydroxy-4-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
CID 170534273
2-Hydroxy-5-(oxetan-3-yloxy)cyclohepta-2,4,6-trien-1-one
CID 170534277
[2-(Hydroxymethyl)-5-prop-2-enoxypyran-4-ylidene]oxidanium
CID 134859185
3,4,5-Trihydroxy-8-(hydroxymethyl)-2-methoxybenzo[7]annulen-6-one
CID 52917923

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one (CID 102180308) is 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one is O=c1cc(OCCO)c(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
The InChIKey is OPDBEQFZPMWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-3-4-14-9-5-8(13)6(11)1-2-7(9)12/h1-2,5,10,12H,3-4H2,(H,11,13).
What are the key properties of 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one?
2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one has a molecular weight of 198.17 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-(2-hydroxyethoxy)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102180308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).