2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid

C12H16O10 — CID 171448476

IUPAC2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid
SMILESO=COCC1OCC2OC(O)C3OC(CC(=O)O)OC3C2O1
InChIInChI=1S/C12H16O10/c13-4-17-3-8-18-2-5-9(22-8)10-11(12(16)19-5)21-7(20-10)1-6(14)15/h4-5,7-12,16H,1-3H2,(H,14,15)
InChIKeyCLLOGDGNKVUCJR-UHFFFAOYSA-N
MW320.25 g/mol
LogP-1.80
Rot. Bonds5

About 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid

2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid (PubChem CID 171448476) has the molecular formula C12H16O10 and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid
PubChem CID171448476
Molecular FormulaC12H16O10
Molecular Weight320.25 g/mol
Exact Mass320.07
IUPAC Name2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid
SMILESO=COCC1OCC2OC(O)C3OC(CC(=O)O)OC3C2O1
InChIInChI=1S/C12H16O10/c13-4-17-3-8-18-2-5-9(22-8)10-11(12(16)19-5)21-7(20-10)1-6(14)15/h4-5,7-12,16H,1-3H2,(H,14,15)
InChIKeyCLLOGDGNKVUCJR-UHFFFAOYSA-N
XLogP-1.80
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 5-1.80
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

12-formyloxy-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-carboxylic acid
CID 171448374
2-(methoxymethyl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6,7-diol
CID 171620819
2-(4-methyl-1,3-dioxolan-2-yl)acetic acid
CID 175556854
methyl 2-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-2-yl)acetate
CID 77378169
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
2-(7-hydroxy-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl)acetaldehyde
CID 171620822
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 67215314
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-octyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 553351
2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
CID 90958326
potassium;2-(1,3-dioxan-2-yl)acetic acid;hydride
CID 173013714
(1R,3S,4R,5R,8R)-2,6-dioxabicyclo[3.2.1]octane-3,4,8-triol
CID 57197659

Frequently Asked Questions

What is the IUPAC name of 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid?
The IUPAC name of 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid (CID 171448476) is 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid.
What is the SMILES notation for 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid?
The canonical SMILES for 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid is O=COCC1OCC2OC(O)C3OC(CC(=O)O)OC3C2O1.
What is the InChIKey of 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid?
The InChIKey is CLLOGDGNKVUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O10/c13-4-17-3-8-18-2-5-9(22-8)10-11(12(16)19-5)21-7(20-10)1-6(14)15/h4-5,7-12,16H,1-3H2,(H,14,15).
What are the key properties of 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid?
2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid has a molecular weight of 320.25 g/mol, XLogP of -1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(formyloxymethyl)-7-hydroxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-yl]acetic acid is sourced from PubChem (CID 171448476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).