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

C20H32O5 — CID 15813838

IUPACmethyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIInChI=1S/C20H32O5/c1-13-15(19(3,4)10-8-16(13)21)7-11-20(5)12-9-17(24-25-20)14(2)18(22)23-6/h14,17H,7-12H2,1-6H3/t14-,17+,20-/m1/s1
InChIKeyQUCBMVALSQJJDY-CFLQYTFWSA-N
MW352.47 g/mol
LogP4.15
Rot. Bonds5

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

methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate (PubChem CID 15813838) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
PubChem CID15813838
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1
InChIInChI=1S/C20H32O5/c1-13-15(19(3,4)10-8-16(13)21)7-11-20(5)12-9-17(24-25-20)14(2)18(22)23-6/h14,17H,7-12H2,1-6H3/t14-,17+,20-/m1/s1
InChIKeyQUCBMVALSQJJDY-CFLQYTFWSA-N
XLogP4.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate (CID 15813838) is methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC2=C(C)C(=O)CCC2(C)C)OO1.
What is the InChIKey of methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
The InChIKey is QUCBMVALSQJJDY-CFLQYTFWSA-N. The full InChI is InChI=1S/C20H32O5/c1-13-15(19(3,4)10-8-16(13)21)7-11-20(5)12-9-17(24-25-20)14(2)18(22)23-6/h14,17H,7-12H2,1-6H3/t14-,17+,20-/m1/s1.
What are the key properties of methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate?
methyl (2R)-2-[(3S,6R)-6-methyl-6-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate has a molecular weight of 352.47 g/mol, XLogP of 4.15, 5 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-[2-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)ethyl]dioxan-3-yl]propanoate is sourced from PubChem (CID 15813838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).