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

C26H36O7 — CID 146404315

IUPAC[(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate
SMILESC=C(C)[C@H]1C=C[C@](C)(OC(=O)C(C(=O)CCCCC)C(=O)CC2=CC(=O)OC(C)(C)O2)CC1
InChIInChI=1S/C26H36O7/c1-7-8-9-10-20(27)23(21(28)15-19-16-22(29)32-25(4,5)31-19)24(30)33-26(6)13-11-18(12-14-26)17(2)3/h11,13,16,18,23H,2,7-10,12,14-15H2,1,3-6H3/t18-,23?,26-/m0/s1
InChIKeyBJUWGIFFVKVPBB-JCTSCNFYSA-N
MW460.57 g/mol
LogP4.75
Rot. Bonds11

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

[(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate (PubChem CID 146404315) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate.

Molecular Properties

Compound Name[(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate
PubChem CID146404315
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate
SMILESC=C(C)[C@H]1C=C[C@](C)(OC(=O)C(C(=O)CCCCC)C(=O)CC2=CC(=O)OC(C)(C)O2)CC1
InChIInChI=1S/C26H36O7/c1-7-8-9-10-20(27)23(21(28)15-19-16-22(29)32-25(4,5)31-19)24(30)33-26(6)13-11-18(12-14-26)17(2)3/h11,13,16,18,23H,2,7-10,12,14-15H2,1,3-6H3/t18-,23?,26-/m0/s1
InChIKeyBJUWGIFFVKVPBB-JCTSCNFYSA-N
XLogP4.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate?
The IUPAC name of [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate (CID 146404315) is [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate.
What is the SMILES notation for [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate?
The canonical SMILES for [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate is C=C(C)[C@H]1C=C[C@](C)(OC(=O)C(C(=O)CCCCC)C(=O)CC2=CC(=O)OC(C)(C)O2)CC1.
What is the InChIKey of [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate?
The InChIKey is BJUWGIFFVKVPBB-JCTSCNFYSA-N. The full InChI is InChI=1S/C26H36O7/c1-7-8-9-10-20(27)23(21(28)15-19-16-22(29)32-25(4,5)31-19)24(30)33-26(6)13-11-18(12-14-26)17(2)3/h11,13,16,18,23H,2,7-10,12,14-15H2,1,3-6H3/t18-,23?,26-/m0/s1.
What are the key properties of [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate?
[(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate has a molecular weight of 460.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate is sourced from PubChem (CID 146404315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).