(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid

C16H24O14 — CID 3082976

IUPAC(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid
SMILESO=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O
InChIInChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1
InChIKeyFZERLKNAJSFDSQ-DDHJBXDOSA-N
MW440.35 g/mol
LogP-2.09
Rot. Bonds4

About (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid

(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid (PubChem CID 3082976) has the molecular formula C16H24O14 and a molecular weight of 440.35 g/mol. Its IUPAC name is (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid.

Molecular Properties

Compound Name(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid
PubChem CID3082976
Molecular FormulaC16H24O14
Molecular Weight440.35 g/mol
Exact Mass440.12
IUPAC Name(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid
SMILESO=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O
InChIInChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1
InChIKeyFZERLKNAJSFDSQ-DDHJBXDOSA-N
XLogP-2.09
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid?
The IUPAC name of (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid (CID 3082976) is (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid.
What is the SMILES notation for (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid?
The canonical SMILES for (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid is O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)OCCOCCO[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid?
The InChIKey is FZERLKNAJSFDSQ-DDHJBXDOSA-N. The full InChI is InChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid?
(2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid has a molecular weight of 440.35 g/mol, XLogP of -2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11R,12R)-1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic acid is sourced from PubChem (CID 3082976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).