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

C32H52O9 — CID 23583839

IUPACditert-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
SMILESCCCCCCCCCC1=CO[C@]2(C[C@@H](C(=O)OC(C)(C)C)[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O2)C1=O
InChIInChI=1S/C32H52O9/c1-11-12-13-14-15-16-17-18-22-21-37-32(25(22)34)19-23(26(35)39-29(5,6)7)31(41-32,27(36)40-30(8,9)10)20-24(33)38-28(2,3)4/h21,23H,11-20H2,1-10H3/t23-,31+,32-/m0/s1
InChIKeyCMGWDTGXMKLUMS-IKZDWWSZSA-N
MW580.76 g/mol
LogP6.50
Rot. Bonds12

About 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

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 (PubChem CID 23583839) has the molecular formula C32H52O9 and a molecular weight of 580.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID23583839
Molecular FormulaC32H52O9
Molecular Weight580.76 g/mol
Exact Mass580.36
IUPAC Nameditert-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
SMILESCCCCCCCCCC1=CO[C@]2(C[C@@H](C(=O)OC(C)(C)C)[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O2)C1=O
InChIInChI=1S/C32H52O9/c1-11-12-13-14-15-16-17-18-22-21-37-32(25(22)34)19-23(26(35)39-29(5,6)7)31(41-32,27(36)40-30(8,9)10)20-24(33)38-28(2,3)4/h21,23H,11-20H2,1-10H3/t23-,31+,32-/m0/s1
InChIKeyCMGWDTGXMKLUMS-IKZDWWSZSA-N
XLogP6.50
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 56.50
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'}

Analyze 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 with MolForge

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Related Compounds

(2S,3S,5S)-2-butoxycarbonyl-2-(carboxymethyl)-8-nonyl-9-oxo-1,6-dioxaspiro[4.4]non-7-ene-3-carboxylic acid
CID 132571541
ditert-butyl (2S,3R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooxolane-2,3-dicarboxylate
CID 23583595
tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
CID 102130667
tert-butyl octacosanoate
CID 174872722
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl dodecanoate;hydrate
CID 159574999
tert-butyl 3-(2-dodecylphenyl)-3-hydroxypropanoate
CID 15617409
tert-butyl (2R,3S)-3-hexyl-2-phenyl-2H-1-benzofuran-3-carboxylate
CID 164680708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC1=CO[C@]2(C[C@@H](C(=O)OC(C)(C)C)[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O2)C1=O.
What is the InChIKey of 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?
The InChIKey is CMGWDTGXMKLUMS-IKZDWWSZSA-N. The full InChI is InChI=1S/C32H52O9/c1-11-12-13-14-15-16-17-18-22-21-37-32(25(22)34)19-23(26(35)39-29(5,6)7)31(41-32,27(36)40-30(8,9)10)20-24(33)38-28(2,3)4/h21,23H,11-20H2,1-10H3/t23-,31+,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 580.76 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23583839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).