methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate

C20H34O4 — CID 10854517

IUPACmethyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1
InChIInChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3/t15-,17-,20-/m1/s1
InChIKeyMRBQQESZUMBYBU-WRWLIDTKSA-N
MW338.49 g/mol
LogP4.97
Rot. Bonds5

About methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate

methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate (PubChem CID 10854517) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
PubChem CID10854517
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namemethyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1
InChIInChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3/t15-,17-,20-/m1/s1
InChIKeyMRBQQESZUMBYBU-WRWLIDTKSA-N
XLogP4.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate with MolForge

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Related Compounds

Nuapapuin B
CID 10783228
(2R)-2-[(3S,6R)-6-methyl-6-[2-[(2S,3S)-3-methyl-3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]oxiran-2-yl]ethyl]dioxan-3-yl]propanoic acid
CID 73349169
Plakortin
CID 44417613
(-)-Muqubilin A
CID 21600068
Diacarperoxide A
CID 25017959
Plakortide H
CID 10044448
Plakortide F
CID 10450815
methyl 2-[(3S,4R,6S)-4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetate
CID 44584191
Epimuqubilin A
CID 21600069
(2R)-2-[(3R,6S)-6-[3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
CID 101335827
Plakortide G
CID 10428242
muqubilin B
CID 10550177

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate (CID 10854517) is methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate is COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC2=C(C)CCCC2(C)C)OO1.
What is the InChIKey of methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The InChIKey is MRBQQESZUMBYBU-WRWLIDTKSA-N. The full InChI is InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15,17H,7-13H2,1-6H3/t15-,17-,20-/m1/s1.
What are the key properties of methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 10854517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).