(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane

C20H36O2 — CID 59456473

IUPAC(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
SMILESC=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCC)O2)O1
InChIInChI=1S/C20H36O2/c1-5-7-10-19-17(4)13-15-20(22-19)14-8-9-18(21-20)12-11-16(3)6-2/h6,16-19H,2,5,7-15H2,1,3-4H3/t16-,17?,18+,19-,20+/m1/s1
InChIKeyFUTBDSBCRWRTAL-OWIYKUFQSA-N
MW308.51 g/mol
LogP5.86
Rot. Bonds7

About (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane

(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane (PubChem CID 59456473) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
PubChem CID59456473
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
SMILESC=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCC)O2)O1
InChIInChI=1S/C20H36O2/c1-5-7-10-19-17(4)13-15-20(22-19)14-8-9-18(21-20)12-11-16(3)6-2/h6,16-19H,2,5,7-15H2,1,3-4H3/t16-,17?,18+,19-,20+/m1/s1
InChIKeyFUTBDSBCRWRTAL-OWIYKUFQSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.86
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 (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane (CID 59456473) is (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane is C=C[C@@H](C)CC[C@@H]1CCC[C@]2(CCC(C)[C@@H](CCCC)O2)O1.
What is the InChIKey of (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane?
The InChIKey is FUTBDSBCRWRTAL-OWIYKUFQSA-N. The full InChI is InChI=1S/C20H36O2/c1-5-7-10-19-17(4)13-15-20(22-19)14-8-9-18(21-20)12-11-16(3)6-2/h6,16-19H,2,5,7-15H2,1,3-4H3/t16-,17?,18+,19-,20+/m1/s1.
What are the key properties of (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane?
(2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane has a molecular weight of 308.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,8S)-2-butyl-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 59456473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).