(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid

C20H28O9 — CID 134552061

IUPAC(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](OC=O)[C@](COC=O)(C(=O)O)O2)C1=O
InChIInChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-15-11-28-20(17(15)23)10-16(27-14-22)19(29-20,18(24)25)12-26-13-21/h11,13-14,16H,2-10,12H2,1H3,(H,24,25)/t16-,19-,20-/m1/s1
InChIKeyBGCRAPMIKBCSLC-NSISKUIASA-N
MW412.44 g/mol
LogP2.26
Rot. Bonds14

About (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid

(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid (PubChem CID 134552061) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid
PubChem CID134552061
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](OC=O)[C@](COC=O)(C(=O)O)O2)C1=O
InChIInChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-15-11-28-20(17(15)23)10-16(27-14-22)19(29-20,18(24)25)12-26-13-21/h11,13-14,16H,2-10,12H2,1H3,(H,24,25)/t16-,19-,20-/m1/s1
InChIKeyBGCRAPMIKBCSLC-NSISKUIASA-N
XLogP2.26
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid?
The IUPAC name of (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid (CID 134552061) is (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid?
The canonical SMILES for (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid is CCCCCCCCCC1=CO[C@@]2(C[C@@H](OC=O)[C@](COC=O)(C(=O)O)O2)C1=O.
What is the InChIKey of (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid?
The InChIKey is BGCRAPMIKBCSLC-NSISKUIASA-N. The full InChI is InChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-15-11-28-20(17(15)23)10-16(27-14-22)19(29-20,18(24)25)12-26-13-21/h11,13-14,16H,2-10,12H2,1H3,(H,24,25)/t16-,19-,20-/m1/s1.
What are the key properties of (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid?
(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 2.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid is sourced from PubChem (CID 134552061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).