[(1R,6S)-3-methyl-6-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 146407862

IUPAC[(1R,6S)-3-methyl-6-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]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCCCC)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C26H36O7/c1-7-8-9-10-20(27)24(21(28)14-18-15-23(29)33-26(5,6)32-18)25(30)31-22-13-17(4)11-12-19(22)16(2)3/h13,15,19,22,24H,2,7-12,14H2,1,3-6H3/t19-,22+,24?/m0/s1
InChIKeyLDIOYTNOGOUYLB-VBLFYTBKSA-N
MW460.57 g/mol
LogP4.75
Rot. Bonds11

About [(1R,6S)-3-methyl-6-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,6S)-3-methyl-6-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 146407862) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,6S)-3-methyl-6-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,6S)-3-methyl-6-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 CID146407862
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,6S)-3-methyl-6-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]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCCCC)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C26H36O7/c1-7-8-9-10-20(27)24(21(28)14-18-15-23(29)33-26(5,6)32-18)25(30)31-22-13-17(4)11-12-19(22)16(2)3/h13,15,19,22,24H,2,7-12,14H2,1,3-6H3/t19-,22+,24?/m0/s1
InChIKeyLDIOYTNOGOUYLB-VBLFYTBKSA-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,6S)-3-methyl-6-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,6S)-3-methyl-6-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 146407862) is [(1R,6S)-3-methyl-6-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,6S)-3-methyl-6-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,6S)-3-methyl-6-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]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCCCC)C(=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] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxooctanoate?
The InChIKey is LDIOYTNOGOUYLB-VBLFYTBKSA-N. The full InChI is InChI=1S/C26H36O7/c1-7-8-9-10-20(27)24(21(28)14-18-15-23(29)33-26(5,6)32-18)25(30)31-22-13-17(4)11-12-19(22)16(2)3/h13,15,19,22,24H,2,7-12,14H2,1,3-6H3/t19-,22+,24?/m0/s1.
What are the key properties of [(1R,6S)-3-methyl-6-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,6S)-3-methyl-6-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,6S)-3-methyl-6-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 146407862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).