(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one

C22H36O3 — CID 163116257

IUPAC(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one
SMILESCCCCC(C)C[C@@]1(CC)C=C(CC)[C@]2(C=C(CC(C)C)C(=O)O2)O1
InChIInChI=1S/C22H36O3/c1-7-10-11-17(6)13-21(9-3)15-19(8-2)22(25-21)14-18(12-16(4)5)20(23)24-22/h14-17H,7-13H2,1-6H3/t17?,21-,22-/m0/s1
InChIKeyZNEOQZOOEAMULR-VNQANMTISA-N
MW348.53 g/mol
LogP5.94
Rot. Bonds9

About (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one

(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one (PubChem CID 163116257) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one.

Molecular Properties

Compound Name(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one
PubChem CID163116257
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one
SMILESCCCCC(C)C[C@@]1(CC)C=C(CC)[C@]2(C=C(CC(C)C)C(=O)O2)O1
InChIInChI=1S/C22H36O3/c1-7-10-11-17(6)13-21(9-3)15-19(8-2)22(25-21)14-18(12-16(4)5)20(23)24-22/h14-17H,7-13H2,1-6H3/t17?,21-,22-/m0/s1
InChIKeyZNEOQZOOEAMULR-VNQANMTISA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one?
The IUPAC name of (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one (CID 163116257) is (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one.
What is the SMILES notation for (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one?
The canonical SMILES for (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one is CCCCC(C)C[C@@]1(CC)C=C(CC)[C@]2(C=C(CC(C)C)C(=O)O2)O1.
What is the InChIKey of (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one?
The InChIKey is ZNEOQZOOEAMULR-VNQANMTISA-N. The full InChI is InChI=1S/C22H36O3/c1-7-10-11-17(6)13-21(9-3)15-19(8-2)22(25-21)14-18(12-16(4)5)20(23)24-22/h14-17H,7-13H2,1-6H3/t17?,21-,22-/m0/s1.
What are the key properties of (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one?
(2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one has a molecular weight of 348.53 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,4-diethyl-2-(2-methylhexyl)-8-(2-methylpropyl)-1,6-dioxaspiro[4.4]nona-3,8-dien-7-one is sourced from PubChem (CID 163116257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).