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

C11H14O5 — CID 906069

IUPAC3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CO)cc(CO)cc(CO)c1=O
InChIInChI=1S/C11H14O5/c1-16-11-9(6-14)3-7(4-12)2-8(5-13)10(11)15/h2-3,12-14H,4-6H2,1H3
InChIKeyBBNYFFASTZMSIE-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.47
Rot. Bonds4

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

3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 906069) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID906069
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1c(CO)cc(CO)cc(CO)c1=O
InChIInChI=1S/C11H14O5/c1-16-11-9(6-14)3-7(4-12)2-8(5-13)10(11)15/h2-3,12-14H,4-6H2,1H3
InChIKeyBBNYFFASTZMSIE-UHFFFAOYSA-N
XLogP-0.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Hydroxymethyl-6-methoxybenzoquinone
CID 321309
2-Hydroxy-3,5,7-tris(hydroxymethyl)-1-cyclohepta-2,4,6-trienone
CID 741311
2-(Hydroxymethyl)-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 182647
Nemanolone C
CID 137248626
Nemanolone E
CID 137248627
5-(Hydroxymethyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 354339
2,3-Dimethoxy-5-hydroxymethyl-6-methyl-1,4-benzoquinone
CID 11665650
2,3-Bis(hydroxymethyl)-5,6-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 117692919
3,5,7-Tris(methoxymethyl)tropolone
CID 15321831
5-(Hydroxymethyl)-3-methoxy-4-methylcyclohexa-3,5-diene-1,2-dione
CID 134953629
4,6-Bis(hydroxymethyl)-2,5-dimethoxytropone
CID 14170785
3,7-Bis(methoxymethyl)tropolone
CID 101618174

Frequently Asked Questions

What is the IUPAC name of 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one (CID 906069) is 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one is COc1c(CO)cc(CO)cc(CO)c1=O.
What is the InChIKey of 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is BBNYFFASTZMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-16-11-9(6-14)3-7(4-12)2-8(5-13)10(11)15/h2-3,12-14H,4-6H2,1H3.
What are the key properties of 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one?
3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 226.23 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-tris(hydroxymethyl)-2-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 906069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).