1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone

C16H22O8 — CID 169084927

IUPAC1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone
SMILESO=C1CCCCCCCCC(=O)C2(CO)OC(=O)C1(CO)OC2=O
InChIInChI=1S/C16H22O8/c17-9-15-11(19)7-5-3-1-2-4-6-8-12(20)16(10-18,14(22)23-15)24-13(15)21/h17-18H,1-10H2
InChIKeyNQAOALWBWSUWMO-UHFFFAOYSA-N
MW342.34 g/mol
LogP-0.18
Rot. Bonds2

About 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone

1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone (PubChem CID 169084927) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone.

Molecular Properties

Compound Name1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone
PubChem CID169084927
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone
SMILESO=C1CCCCCCCCC(=O)C2(CO)OC(=O)C1(CO)OC2=O
InChIInChI=1S/C16H22O8/c17-9-15-11(19)7-5-3-1-2-4-6-8-12(20)16(10-18,14(22)23-15)24-13(15)21/h17-18H,1-10H2
InChIKeyNQAOALWBWSUWMO-UHFFFAOYSA-N
XLogP-0.18
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone with MolForge

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Related Compounds

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CID 11240623
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CID 90417728
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
cyclohexanone;bis(ethane-1,2-diol)
CID 174864524
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547
[2-(1-carboxy-2,19-dioxocyclononadecyl)-2-hydroxyethyl]-trimethylazanium
CID 90807063
spiro[5.6]dodecane-5,12-dione
CID 534624
cyclohexanone;ethanol
CID 66906383
spiro[13.14]octacosan-28-one
CID 12738452
1-methyl-2-oxocycloheptane-1-carboxylic acid
CID 19704452
(6S)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 14165937
2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
CID 24879605

Frequently Asked Questions

What is the IUPAC name of 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone?
The IUPAC name of 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone (CID 169084927) is 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone.
What is the SMILES notation for 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone?
The canonical SMILES for 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone is O=C1CCCCCCCCC(=O)C2(CO)OC(=O)C1(CO)OC2=O.
What is the InChIKey of 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone?
The InChIKey is NQAOALWBWSUWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c17-9-15-11(19)7-5-3-1-2-4-6-8-12(20)16(10-18,14(22)23-15)24-13(15)21/h17-18H,1-10H2.
What are the key properties of 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone?
1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone has a molecular weight of 342.34 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-bis(hydroxymethyl)-13,15-dioxabicyclo[10.2.2]hexadecane-2,11,14,16-tetrone is sourced from PubChem (CID 169084927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).