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

C20H28O6 — CID 146410129

IUPAC[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)[C@H](C(C)C)CC1
InChIInChI=1S/C20H28O6/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/h8,11-12,16-17H,6-7,9-10H2,1-5H3/t16-,17+/m0/s1
InChIKeyRIVFKZVFCLZAPQ-DLBZAZTESA-N
MW364.44 g/mol
LogP3.45
Rot. Bonds6

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

[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (PubChem CID 146410129) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Name[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
PubChem CID146410129
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
SMILESCC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)[C@H](C(C)C)CC1
InChIInChI=1S/C20H28O6/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/h8,11-12,16-17H,6-7,9-10H2,1-5H3/t16-,17+/m0/s1
InChIKeyRIVFKZVFCLZAPQ-DLBZAZTESA-N
XLogP3.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.45
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 [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The IUPAC name of [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate (CID 146410129) is [(1S,6S)-3-methyl-6-propan-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 [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The canonical SMILES for [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is CC1=C[C@@H](OC(=O)CC(=O)CC2=CC(=O)OC(C)(C)O2)[C@H](C(C)C)CC1.
What is the InChIKey of [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
The InChIKey is RIVFKZVFCLZAPQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H28O6/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/h8,11-12,16-17H,6-7,9-10H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate?
[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate has a molecular weight of 364.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl] 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 146410129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).