(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid

C20H28O9 — CID 23583841

IUPAC(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2)C1=O
InChIInChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)/t14-,19-,20+/m0/s1
InChIKeyLQLCHKHILFZNKF-PNHOKKKMSA-N
MW412.44 g/mol
LogP2.73
Rot. Bonds12

About (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid

(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid (PubChem CID 23583841) has the molecular formula C20H28O9 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
PubChem CID23583841
Molecular FormulaC20H28O9
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2)C1=O
InChIInChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)/t14-,19-,20+/m0/s1
InChIKeyLQLCHKHILFZNKF-PNHOKKKMSA-N
XLogP2.73
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
5-(2-Methylprop-2-enoyl)oxolane-2,3,4-tricarboxylic acid
CID 21335620
(2S,5S)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid
CID 58241246
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
CID 88971732
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
1-[(2R,3S,4S,5R,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3-bis(2-methylprop-2-enoyl)oxan-4-yl]-2-methylprop-2-en-1-one
CID 140406385

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The IUPAC name of (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid (CID 23583841) is (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid is CCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O2)C1=O.
What is the InChIKey of (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
The InChIKey is LQLCHKHILFZNKF-PNHOKKKMSA-N. The full InChI is InChI=1S/C20H28O9/c1-2-3-4-5-6-7-8-9-13-12-28-20(16(13)23)10-14(17(24)25)19(29-20,18(26)27)11-15(21)22/h12,14H,2-11H2,1H3,(H,21,22)(H,24,25)(H,26,27)/t14-,19-,20+/m0/s1.
What are the key properties of (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid?
(2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 2.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylic acid is sourced from PubChem (CID 23583841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).