1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate

C21H30O4 — CID 139247490

IUPAC1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H30O4/c1-2-3-6-13-18(24-20(22)17-11-7-4-8-12-17)19-16-23-21(25-19)14-9-5-10-15-21/h4,7-8,11-12,18-19H,2-3,5-6,9-10,13-16H2,1H3/t18?,19-/m1/s1
InChIKeyVNXXYAVHHSRGCX-MUMRKEEXSA-N
MW346.47 g/mol
LogP4.87
Rot. Bonds7

About 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate (PubChem CID 139247490) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate.

Molecular Properties

Compound Name1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
PubChem CID139247490
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
SMILESCCCCCC(OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C21H30O4/c1-2-3-6-13-18(24-20(22)17-11-7-4-8-12-17)19-16-23-21(25-19)14-9-5-10-15-21/h4,7-8,11-12,18-19H,2-3,5-6,9-10,13-16H2,1H3/t18?,19-/m1/s1
InChIKeyVNXXYAVHHSRGCX-MUMRKEEXSA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]tridecoxy]-diphenylsilane
CID 102211926
[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
CID 124837271
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
CID 53495956
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate
CID 132562295
decan-4-yl benzoate
CID 13141769

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate?
The IUPAC name of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate (CID 139247490) is 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate.
What is the SMILES notation for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate?
The canonical SMILES for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate is CCCCCC(OC(=O)c1ccccc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate?
The InChIKey is VNXXYAVHHSRGCX-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H30O4/c1-2-3-6-13-18(24-20(22)17-11-7-4-8-12-17)19-16-23-21(25-19)14-9-5-10-15-21/h4,7-8,11-12,18-19H,2-3,5-6,9-10,13-16H2,1H3/t18?,19-/m1/s1.
What are the key properties of 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate?
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate has a molecular weight of 346.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate is sourced from PubChem (CID 139247490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).