[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

C30H37BrO5 — CID 123898892

IUPAC[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCCC#CCC(C)C(=O)C(Br)=CC1C(OC(=O)c2ccccc2)CC2CC3(CC21)OCC(C)(C)CO3
InChIInChI=1S/C30H37BrO5/c1-5-6-8-11-20(2)27(32)25(31)15-23-24-17-30(34-18-29(3,4)19-35-30)16-22(24)14-26(23)36-28(33)21-12-9-7-10-13-21/h7,9-10,12-13,15,20,22-24,26H,5,11,14,16-19H2,1-4H3
InChIKeyJKUHHLXGEYNERB-UHFFFAOYSA-N
MW557.53 g/mol
LogP6.31
Rot. Bonds6

About [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (PubChem CID 123898892) has the molecular formula C30H37BrO5 and a molecular weight of 557.53 g/mol. Its IUPAC name is [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.

Molecular Properties

Compound Name[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
PubChem CID123898892
Molecular FormulaC30H37BrO5
Molecular Weight557.53 g/mol
Exact Mass556.18
IUPAC Name[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCCC#CCC(C)C(=O)C(Br)=CC1C(OC(=O)c2ccccc2)CC2CC3(CC21)OCC(C)(C)CO3
InChIInChI=1S/C30H37BrO5/c1-5-6-8-11-20(2)27(32)25(31)15-23-24-17-30(34-18-29(3,4)19-35-30)16-22(24)14-26(23)36-28(33)21-12-9-7-10-13-21/h7,9-10,12-13,15,20,22-24,26H,5,11,14,16-19H2,1-4H3
InChIKeyJKUHHLXGEYNERB-UHFFFAOYSA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The IUPAC name of [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (CID 123898892) is [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.
What is the SMILES notation for [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The canonical SMILES for [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is CCC#CCC(C)C(=O)C(Br)=CC1C(OC(=O)c2ccccc2)CC2CC3(CC21)OCC(C)(C)CO3.
What is the InChIKey of [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The InChIKey is JKUHHLXGEYNERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrO5/c1-5-6-8-11-20(2)27(32)25(31)15-23-24-17-30(34-18-29(3,4)19-35-30)16-22(24)14-26(23)36-28(33)21-12-9-7-10-13-21/h7,9-10,12-13,15,20,22-24,26H,5,11,14,16-19H2,1-4H3.
What are the key properties of [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
[1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate has a molecular weight of 557.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-(2-bromo-4-methyl-3-oxonon-1-en-6-ynyl)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is sourced from PubChem (CID 123898892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).