dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate

C23H34O9 — CID 11178532

IUPACdimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)OC)[C@](CC(=O)OC)(C(=O)OC)O2)C1=O
InChIInChI=1S/C23H34O9/c1-5-6-7-8-9-10-11-12-16-15-31-23(19(16)25)13-17(20(26)29-3)22(32-23,21(27)30-4)14-18(24)28-2/h15,17H,5-14H2,1-4H3/t17-,22+,23+/m0/s1
InChIKeyLXJYEYMKHDHGGY-JJEOQYAHSA-N
MW454.52 g/mol
LogP2.99
Rot. Bonds12

About dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate

dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate (PubChem CID 11178532) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
PubChem CID11178532
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Namedimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
SMILESCCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)OC)[C@](CC(=O)OC)(C(=O)OC)O2)C1=O
InChIInChI=1S/C23H34O9/c1-5-6-7-8-9-10-11-12-16-15-31-23(19(16)25)13-17(20(26)29-3)22(32-23,21(27)30-4)14-18(24)28-2/h15,17H,5-14H2,1-4H3/t17-,22+,23+/m0/s1
InChIKeyLXJYEYMKHDHGGY-JJEOQYAHSA-N
XLogP2.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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
ditert-butyl (2R,3R,5R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
CID 11399081

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The IUPAC name of 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) is dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate is CCCCCCCCCC1=CO[C@@]2(C[C@@H](C(=O)OC)[C@](CC(=O)OC)(C(=O)OC)O2)C1=O.
What is the InChIKey of dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
The InChIKey is LXJYEYMKHDHGGY-JJEOQYAHSA-N. The full InChI is InChI=1S/C23H34O9/c1-5-6-7-8-9-10-11-12-16-15-31-23(19(16)25)13-17(20(26)29-3)22(32-23,21(27)30-4)14-18(24)28-2/h15,17H,5-14H2,1-4H3/t17-,22+,23+/m0/s1.
What are the key properties of dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate?
dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate has a molecular weight of 454.52 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R,5R)-2-(2-methoxy-2-oxoethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate is sourced from PubChem (CID 11178532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).