(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane

C22H36O3 — CID 102182624

IUPAC(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane
SMILESCCCCCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccco3)O2)O1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-12-19-13-9-16-22(24-19)17-10-14-21(25-22)20-15-11-18-23-20/h11,15,18-19,21H,2-10,12-14,16-17H2,1H3/t19-,21+,22+/m0/s1
InChIKeyPZDHXLOMQGXPKP-KSEOMHKRSA-N
MW348.53 g/mol
LogP6.93
Rot. Bonds9

About (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane

(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 102182624) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane
PubChem CID102182624
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane
SMILESCCCCCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccco3)O2)O1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-12-19-13-9-16-22(24-19)17-10-14-21(25-22)20-15-11-18-23-20/h11,15,18-19,21H,2-10,12-14,16-17H2,1H3/t19-,21+,22+/m0/s1
InChIKeyPZDHXLOMQGXPKP-KSEOMHKRSA-N
XLogP6.93
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane (CID 102182624) is (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane is CCCCCCCCC[C@H]1CCC[C@@]2(CCC[C@H](c3ccco3)O2)O1.
What is the InChIKey of (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is PZDHXLOMQGXPKP-KSEOMHKRSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-12-19-13-9-16-22(24-19)17-10-14-21(25-22)20-15-11-18-23-20/h11,15,18-19,21H,2-10,12-14,16-17H2,1H3/t19-,21+,22+/m0/s1.
What are the key properties of (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane?
(2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 348.53 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S)-2-(furan-2-yl)-8-nonyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 102182624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).