12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid

C10H12O10 — CID 171448374

IUPAC12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid
SMILESO=COC1OCC2OC(O)C3OC(C(=O)O)OC3C2O1
InChIInChI=1S/C10H12O10/c11-2-16-10-15-1-3-4(20-10)5-6(8(14)17-3)19-9(18-5)7(12)13/h2-6,8-10,14H,1H2,(H,12,13)
InChIKeyMRZPMTKBXZDLQI-UHFFFAOYSA-N
MW292.20 g/mol
LogP-2.23
Rot. Bonds3

About 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid

12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid (PubChem CID 171448374) has the molecular formula C10H12O10 and a molecular weight of 292.20 g/mol. Its IUPAC name is 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid.

Molecular Properties

Compound Name12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid
PubChem CID171448374
Molecular FormulaC10H12O10
Molecular Weight292.20 g/mol
Exact Mass292.04
IUPAC Name12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid
SMILESO=COC1OCC2OC(O)C3OC(C(=O)O)OC3C2O1
InChIInChI=1S/C10H12O10/c11-2-16-10-15-1-3-4(20-10)5-6(8(14)17-3)19-9(18-5)7(12)13/h2-6,8-10,14H,1H2,(H,12,13)
InChIKeyMRZPMTKBXZDLQI-UHFFFAOYSA-N
XLogP-2.23
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid
CID 171448476
[4-(hydroxymethyl)-1,3-dioxolan-2-yl] formate
CID 135314566
(4S,5S)-4,5-dihydroxy-1,3-dioxolane-2-carboxylic acid
CID 45084727
diethyl 3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylate
CID 156726382
1-(4,7-dihydroxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)ethanone
CID 171620802
(2S,3R)-3-formyloxyoxirane-2-carboxylic acid;3-formyloxyoxirane-2-carboxylic acid
CID 160968845
[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] formate
CID 88891348
9-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-4,11-dicarboxylic acid
CID 166083230
(1R,3S,4R,5R,8S)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57323795
(1R,3S,4R,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57197659
N'-[4-(7-hydroxy-12-methyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl)cyclohexyl]-N-(4-methylcyclohexyl)propanediamide
CID 171448380
2-methyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620816

Frequently Asked Questions

What is the IUPAC name of 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid?
The IUPAC name of 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid (CID 171448374) is 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid.
What is the SMILES notation for 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid?
The canonical SMILES for 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid is O=COC1OCC2OC(O)C3OC(C(=O)O)OC3C2O1.
What is the InChIKey of 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid?
The InChIKey is MRZPMTKBXZDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O10/c11-2-16-10-15-1-3-4(20-10)5-6(8(14)17-3)19-9(18-5)7(12)13/h2-6,8-10,14H,1H2,(H,12,13).
What are the key properties of 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid?
12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid has a molecular weight of 292.20 g/mol, XLogP of -2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid is sourced from PubChem (CID 171448374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).