[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate

C26H40O4 — CID 70317633

IUPAC[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C(/C=C\[C@H](C)CCC[C@@H]2CC=CC(=O)O2)[C@H]1C
InChIInChI=1S/C26H40O4/c1-7-26(5,6)25(28)30-23-17-19(3)16-21(20(23)4)15-14-18(2)10-8-11-22-12-9-13-24(27)29-22/h9,13-16,18-20,22-23H,7-8,10-12,17H2,1-6H3/b15-14-/t18-,19+,20-,22-,23+/m1/s1
InChIKeyRTIZHXRKACEIJO-KLTCCZHESA-N
MW416.60 g/mol
LogP6.17
Rot. Bonds9

About [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate

[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate (PubChem CID 70317633) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate
PubChem CID70317633
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C(/C=C\[C@H](C)CCC[C@@H]2CC=CC(=O)O2)[C@H]1C
InChIInChI=1S/C26H40O4/c1-7-26(5,6)25(28)30-23-17-19(3)16-21(20(23)4)15-14-18(2)10-8-11-22-12-9-13-24(27)29-22/h9,13-16,18-20,22-23H,7-8,10-12,17H2,1-6H3/b15-14-/t18-,19+,20-,22-,23+/m1/s1
InChIKeyRTIZHXRKACEIJO-KLTCCZHESA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate (CID 70317633) is [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C(/C=C\[C@H](C)CCC[C@@H]2CC=CC(=O)O2)[C@H]1C.
What is the InChIKey of [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate?
The InChIKey is RTIZHXRKACEIJO-KLTCCZHESA-N. The full InChI is InChI=1S/C26H40O4/c1-7-26(5,6)25(28)30-23-17-19(3)16-21(20(23)4)15-14-18(2)10-8-11-22-12-9-13-24(27)29-22/h9,13-16,18-20,22-23H,7-8,10-12,17H2,1-6H3/b15-14-/t18-,19+,20-,22-,23+/m1/s1.
What are the key properties of [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate?
[(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate has a molecular weight of 416.60 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R)-2,5-dimethyl-3-[(Z,3R)-3-methyl-6-[(2R)-6-oxo-2,3-dihydropyran-2-yl]hex-1-enyl]cyclohex-3-en-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 70317633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).