methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate

C20H34O4 — CID 10783228

IUPACmethyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)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,1,7-13H2,2-6H3/t15-,16?,17-,20-/m1/s1
InChIKeyMYBJZJMUOIRKIX-CYXPSIDGSA-N
MW338.49 g/mol
LogP4.83
Rot. Bonds5

About methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate

methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate (PubChem CID 10783228) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate
PubChem CID10783228
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namemethyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate
SMILESC=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)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,1,7-13H2,2-6H3/t15-,16?,17-,20-/m1/s1
InChIKeyMYBJZJMUOIRKIX-CYXPSIDGSA-N
XLogP4.83
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 ≤ 54.83
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate (CID 10783228) is methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate is C=C1CCCC(C)(C)C1CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)OO1.
What is the InChIKey of methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is MYBJZJMUOIRKIX-CYXPSIDGSA-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,1,7-13H2,2-6H3/t15-,16?,17-,20-/m1/s1.
What are the key properties of methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate?
methyl (2R)-2-[(3R,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 4.83, 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-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 10783228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).