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

C24H36O9 — CID 132571541

IUPAC(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
SMILESCCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)OCCCC)O2)C1=O
InChIInChI=1S/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/t18-,23+,24+/m1/s1
InChIKeyQVSWRRPJGDCTOZ-DKLXNKCPSA-N
MW468.54 g/mol
LogP3.98
Rot. Bonds15

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

(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid (PubChem CID 132571541) has the molecular formula C24H36O9 and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
PubChem CID132571541
Molecular FormulaC24H36O9
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
SMILESCCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)OCCCC)O2)C1=O
InChIInChI=1S/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/t18-,23+,24+/m1/s1
InChIKeyQVSWRRPJGDCTOZ-DKLXNKCPSA-N
XLogP3.98
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2R,3R,5S)-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 23583839
2-(1-butoxycarbonylcyclopentyl)acetic acid
CID 70820633
2-[5-oxo-4-(2-oxo-2-tetradecoxyethyl)-1,3-dioxolan-4-yl]acetic acid
CID 71341964
tridecyl adamantane-1-carboxylate
CID 585445
hexyl (2R)-3,3-dimethyl-4-oxooxetane-2-carboxylate
CID 102357004
ditert-butyl (2S,3S,5R)-7-hydroxy-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-9-methylidene-8-nonyl-1,6-dioxaspiro[4.4]non-7-ene-2,3-dicarboxylate
CID 102516736
butyl 3-[2-(2-chlorophenyl)ethenyl]-2-propyloxirane-2-carboxylate
CID 139658785
didocosyl 6-oxabicyclo[3.1.1]heptane-1,2-dicarboxylate
CID 101310607
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
2-[1-(2-butoxy-2-oxoethyl)cyclopentyl]acetic acid
CID 71030728

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid?
The IUPAC name of (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid (CID 132571541) is (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid is CCCCCCCCCC1=CO[C@]2(C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)OCCCC)O2)C1=O.
What is the InChIKey of (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid?
The InChIKey is QVSWRRPJGDCTOZ-DKLXNKCPSA-N. The full InChI is InChI=1S/C24H36O9/c1-3-5-7-8-9-10-11-12-17-16-32-24(20(17)27)14-18(21(28)29)23(33-24,15-19(25)26)22(30)31-13-6-4-2/h16,18H,3-15H2,1-2H3,(H,25,26)(H,28,29)/t18-,23+,24+/m1/s1.
What are the key properties of (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid?
(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid has a molecular weight of 468.54 g/mol, XLogP of 3.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid is sourced from PubChem (CID 132571541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).