2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one

C10H12O5 — CID 741311

IUPAC2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1c(CO)cc(CO)cc(CO)c1O
InChIInChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)
InChIKeyQMVFVYSXZNMEBK-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.77
Rot. Bonds3

About 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 741311) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one
PubChem CID741311
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1c(CO)cc(CO)cc(CO)c1O
InChIInChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15)
InChIKeyQMVFVYSXZNMEBK-UHFFFAOYSA-N
XLogP-0.77
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-Hydroxymethyl-6-methoxybenzoquinone
CID 321309
2-(Hydroxymethyl)-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 182647
3,5,7-Tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trienone
CID 906069
Nemanolone E
CID 137248627
5-(Hydroxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 354339
Orcolon
CID 129638177
3,5,7-Tris(methoxymethyl)tropolone
CID 15321831
5-(Hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 134953629
3,7-Bis(methoxymethyl)tropolone
CID 101618174
5-Chloro-3,7-bis(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one
CID 101618182
5-Chloro-3,7-bis(methoxymethyl)tropolone
CID 101618189
5-(Hydroxymethyl)-3-methoxycyclohexa-3,5-diene-1,2-dione
CID 101643351

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one (CID 741311) is 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one is O=c1c(CO)cc(CO)cc(CO)c1O.
What is the InChIKey of 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is QMVFVYSXZNMEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c11-3-6-1-7(4-12)9(14)10(15)8(2-6)5-13/h1-2,11-13H,3-5H2,(H,14,15).
What are the key properties of 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 212.20 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,7-tris(hydroxymethyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 741311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).