(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid

C20H30O8 — CID 102516733

IUPAC(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C1)C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2
InChIInChI=1S/C20H30O8/c1-2-3-4-5-6-7-8-9-14-10-19(27-13-14)11-15(17(23)24)20(28-19,18(25)26)12-16(21)22/h13,15H,2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,19-,20+/m1/s1
InChIKeyGZHQWDWVYMNZAN-YSGRDPCXSA-N
MW398.45 g/mol
LogP3.55
Rot. Bonds12

About (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid

(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid (PubChem CID 102516733) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
PubChem CID102516733
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C1)C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2
InChIInChI=1S/C20H30O8/c1-2-3-4-5-6-7-8-9-14-10-19(27-13-14)11-15(17(23)24)20(28-19,18(25)26)12-16(21)22/h13,15H,2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,19-,20+/m1/s1
InChIKeyGZHQWDWVYMNZAN-YSGRDPCXSA-N
XLogP3.55
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,6-Dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid, 2-(carboxymethyl)-8-nonyl-9-oxo-
CID 9909587
(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro(4.4)non-7-ene-2,3-dicarboxylic acid
CID 11729317
Trachyspic acid 19-butyl ester
CID 132571541
(3S,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71716558
(3R,5S)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,2,3-tricarboxylic acid
CID 71720833
ent-Trachyspic acid
CID 17752139
(2S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 58241246
ethyl 2-[4-[(1S,2S)-1-[2-(2-ethoxy-2-oxoethyl)-2,4-dimethyl-1,3-dioxolan-4-yl]-1-hydroxy-5-methyl-4-oxo-3-prop-1-en-2-yloxyhex-5-en-2-yl]-2-methyl-1,3-dioxolan-2-yl]acetate
CID 88971758
(2R,3R,5R)-3-formyloxy-2-(formyloxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2-carboxylic acid
CID 134552061
2-Hydroxy-4-(4-nonyl-3-oxofuran-2-yl)butane-1,2,3-tricarboxylic acid
CID 10001825
Dimethyl 2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
CID 10253434
dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
CID 11178532

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The IUPAC name of (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid (CID 102516733) is (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid is CCCCCCCCCC1=CO[C@@]2(C1)C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2.
What is the InChIKey of (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The InChIKey is GZHQWDWVYMNZAN-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H30O8/c1-2-3-4-5-6-7-8-9-14-10-19(27-13-14)11-15(17(23)24)20(28-19,18(25)26)12-16(21)22/h13,15H,2-12H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,19-,20+/m1/s1.
What are the key properties of (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
(2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-(carboxymethyl)-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 102516733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).