(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane

C20H32O3 — CID 102182627

IUPAC(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane
SMILESCCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccc(C)o3)O2)O1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-9-17-10-7-14-20(22-17)15-8-11-19(23-20)18-13-12-16(2)21-18/h12-13,17,19H,3-11,14-15H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyGKBIMNIKBDHZGE-DFQSSKMNSA-N
MW320.47 g/mol
LogP6.07
Rot. Bonds6

About (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane

(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane (PubChem CID 102182627) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane
PubChem CID102182627
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane
SMILESCCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccc(C)o3)O2)O1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-9-17-10-7-14-20(22-17)15-8-11-19(23-20)18-13-12-16(2)21-18/h12-13,17,19H,3-11,14-15H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyGKBIMNIKBDHZGE-DFQSSKMNSA-N
XLogP6.07
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane
CID 102182624
(2R,6S)-2-ethyl-6-hexyl-2-methyloxane
CID 102172667
(2S,6S,8R)-8-butyl-2-ethenyl-1,7-dioxaspiro[5.5]undecane
CID 71504682
2-(iodomethyl)-6-(5-methylfuran-2-yl)oxane
CID 130583313
2-tetradecyloxolane
CID 10683364
(2S,6R)-2-methyl-6-pentyl-2-propa-1,2-dienyloxane
CID 101411288
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(2S,6R,8S)-2-ethyl-8-methyl-1,7-dioxaspiro[5.5]undecane
CID 10888892
2-[(2R,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]ethanol
CID 11275673
7-hexyloxepane-2-thione
CID 134893057
2,5-dimethylfuran;bis(pentane)
CID 142226685
10-methyl-2-(5-methylfuran-2-yl)-1-oxa-4-azaspiro[5.5]undecane
CID 65116351

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane (CID 102182627) is (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane is CCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccc(C)o3)O2)O1.
What is the InChIKey of (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane?
The InChIKey is GKBIMNIKBDHZGE-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-9-17-10-7-14-20(22-17)15-8-11-19(23-20)18-13-12-16(2)21-18/h12-13,17,19H,3-11,14-15H2,1-2H3/t17-,19+,20+/m0/s1.
What are the key properties of (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane?
(2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane has a molecular weight of 320.47 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S)-8-hexyl-2-(5-methylfuran-2-yl)-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 102182627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).