(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane

C17H30O2 — CID 59456475

IUPAC(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane
SMILESC=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCC)O2)O1
InChIInChI=1S/C17H30O2/c1-3-5-9-15-11-7-13-17(18-15)14-8-12-16(19-17)10-6-4-2/h3,15-16H,1,4-14H2,2H3/t15-,16-,17+/m1/s1
InChIKeySUFMYYHGNXWTPA-ZACQAIPSSA-N
MW266.42 g/mol
LogP4.98
Rot. Bonds6

About (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane

(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane (PubChem CID 59456475) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane
PubChem CID59456475
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane
SMILESC=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCC)O2)O1
InChIInChI=1S/C17H30O2/c1-3-5-9-15-11-7-13-17(18-15)14-8-12-16(19-17)10-6-4-2/h3,15-16H,1,4-14H2,2H3/t15-,16-,17+/m1/s1
InChIKeySUFMYYHGNXWTPA-ZACQAIPSSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane (CID 59456475) is (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane is C=CCC[C@@H]1CCC[C@]2(CCC[C@@H](CCCC)O2)O1.
What is the InChIKey of (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane?
The InChIKey is SUFMYYHGNXWTPA-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-5-9-15-11-7-13-17(18-15)14-8-12-16(19-17)10-6-4-2/h3,15-16H,1,4-14H2,2H3/t15-,16-,17+/m1/s1.
What are the key properties of (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane?
(2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane has a molecular weight of 266.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R)-2-but-3-enyl-8-butyl-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 59456475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).