[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

C20H26O6 — CID 146407841

IUPAC[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C20H26O6/c1-12(2)16-7-6-13(3)8-17(16)24-18(22)10-14(21)9-15-11-19(23)26-20(4,5)25-15/h8,11,16-17H,1,6-7,9-10H2,2-5H3/t16-,17+/m0/s1
InChIKeyXFMBZUUSLDQTJS-DLBZAZTESA-N
MW362.42 g/mol
LogP3.37
Rot. Bonds6

About [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate

[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 146407841) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID146407841
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C20H26O6/c1-12(2)16-7-6-13(3)8-17(16)24-18(22)10-14(21)9-15-11-19(23)26-20(4,5)25-15/h8,11,16-17H,1,6-7,9-10H2,2-5H3/t16-,17+/m0/s1
InChIKeyXFMBZUUSLDQTJS-DLBZAZTESA-N
XLogP3.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 146407841) is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.
What is the SMILES notation for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)CC(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is XFMBZUUSLDQTJS-DLBZAZTESA-N. The full InChI is InChI=1S/C20H26O6/c1-12(2)16-7-6-13(3)8-17(16)24-18(22)10-14(21)9-15-11-19(23)26-20(4,5)25-15/h8,11,16-17H,1,6-7,9-10H2,2-5H3/t16-,17+/m0/s1.
What are the key properties of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 362.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 146407841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).