2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate

C22H32O4 — CID 174021700

IUPAC2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate
SMILESCCCCC(=O)OCC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C22H32O4/c1-2-3-12-21(23)24-16-13-19-20(17-18-10-6-4-7-11-18)26-22(25-19)14-8-5-9-15-22/h4,6-7,10-11,19-20H,2-3,5,8-9,12-17H2,1H3/t19-,20-/m0/s1
InChIKeyFOJARBZMZXWZFA-PMACEKPBSA-N
MW360.49 g/mol
LogP4.80
Rot. Bonds8

About 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate

2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate (PubChem CID 174021700) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate.

Molecular Properties

Compound Name2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate
PubChem CID174021700
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate
SMILESCCCCC(=O)OCC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1
InChIInChI=1S/C22H32O4/c1-2-3-12-21(23)24-16-13-19-20(17-18-10-6-4-7-11-18)26-22(25-19)14-8-5-9-15-22/h4,6-7,10-11,19-20H,2-3,5,8-9,12-17H2,1H3/t19-,20-/m0/s1
InChIKeyFOJARBZMZXWZFA-PMACEKPBSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate with MolForge

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Related Compounds

2-(3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl)ethyl 4,4-dimethylpentanoate
CID 123840839
2-(3-benzyl-1,4-dioxaspiro[4.4]nonan-2-yl)ethanol
CID 123822075
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
2-phenylethyl 3-cyclopentylpropanoate
CID 568730
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581
2-phenylethyl 2,2-dimethylpropanoate;2-phenylethyl pentanoate
CID 162120236
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate?
The IUPAC name of 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate (CID 174021700) is 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate.
What is the SMILES notation for 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate?
The canonical SMILES for 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate is CCCCC(=O)OCC[C@@H]1OC2(CCCCC2)O[C@H]1Cc1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate?
The InChIKey is FOJARBZMZXWZFA-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32O4/c1-2-3-12-21(23)24-16-13-19-20(17-18-10-6-4-7-11-18)26-22(25-19)14-8-5-9-15-22/h4,6-7,10-11,19-20H,2-3,5,8-9,12-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate?
2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate has a molecular weight of 360.49 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-benzyl-1,4-dioxaspiro[4.5]decan-2-yl]ethyl pentanoate is sourced from PubChem (CID 174021700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).