methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate

C25H40O5 — CID 15813842

IUPACmethyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CC/C=C(\C)CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIInChI=1S/C25H40O5/c1-17(10-11-20-18(2)21(26)12-15-24(20,4)5)9-8-14-25(6)16-13-22(29-30-25)19(3)23(27)28-7/h9,19,22H,8,10-16H2,1-7H3/b17-9+/t19-,22+,25-/m1/s1
InChIKeyCAFIDQGCHNMPFD-CJKRUSJWSA-N
MW420.59 g/mol
LogP5.88
Rot. Bonds8

About methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate

methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate (PubChem CID 15813842) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
PubChem CID15813842
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CC/C=C(\C)CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIInChI=1S/C25H40O5/c1-17(10-11-20-18(2)21(26)12-15-24(20,4)5)9-8-14-25(6)16-13-22(29-30-25)19(3)23(27)28-7/h9,19,22H,8,10-16H2,1-7H3/b17-9+/t19-,22+,25-/m1/s1
InChIKeyCAFIDQGCHNMPFD-CJKRUSJWSA-N
XLogP5.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
CID 23425799
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 11795647
methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 162879998
benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813841
2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 75244718
2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
CID 100955415
(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
CID 162935166
N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
CID 162724332
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077158
2,4,4-trimethyl-3-(3-methylpentyl)cyclohex-2-en-1-one
CID 70993941
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077159
methyl (2S)-2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]propanoate
CID 14287744

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate (CID 15813842) is methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CC/C=C(\C)CCC2=C(C)C(=O)CCC2(C)C)OO1.
What is the InChIKey of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
The InChIKey is CAFIDQGCHNMPFD-CJKRUSJWSA-N. The full InChI is InChI=1S/C25H40O5/c1-17(10-11-20-18(2)21(26)12-15-24(20,4)5)9-8-14-25(6)16-13-22(29-30-25)19(3)23(27)28-7/h9,19,22H,8,10-16H2,1-7H3/b17-9+/t19-,22+,25-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate has a molecular weight of 420.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 15813842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).