[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

C27H31BrO5 — CID 56621150

IUPAC[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCC#CCC(C)(C)C(=O)C(Br)=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C27H31BrO5/c1-4-5-11-26(2,3)24(29)22(28)15-20-21-17-27(31-12-13-32-27)16-19(21)14-23(20)33-25(30)18-9-7-6-8-10-18/h6-10,15,19-21,23H,11-14,16-17H2,1-3H3/t19-,20-,21+,23-/m1/s1
InChIKeyKXUPLLNPRDDVGO-CUDBPUKSSA-N
MW515.44 g/mol
LogP5.29
Rot. Bonds6

About [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (PubChem CID 56621150) has the molecular formula C27H31BrO5 and a molecular weight of 515.44 g/mol. Its IUPAC name is [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.

Molecular Properties

Compound Name[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
PubChem CID56621150
Molecular FormulaC27H31BrO5
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC Name[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCC#CCC(C)(C)C(=O)C(Br)=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C27H31BrO5/c1-4-5-11-26(2,3)24(29)22(28)15-20-21-17-27(31-12-13-32-27)16-19(21)14-23(20)33-25(30)18-9-7-6-8-10-18/h6-10,15,19-21,23H,11-14,16-17H2,1-3H3/t19-,20-,21+,23-/m1/s1
InChIKeyKXUPLLNPRDDVGO-CUDBPUKSSA-N
XLogP5.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.29
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'}

Analyze [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate with MolForge

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Related Compounds

[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
[(1'R,2'R,3'aR,6'aS)-1'-(3-oxonon-1-enyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 56637207
[(1'S,2'R,6'aS)-1'-[(Z,3S,4S)-2-bromo-3-hydroxy-4-methylnon-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 90437914
[(1'R,2'R,3'aR,6'aS)-1'-[(E)-4-fluoro-1-hydroxyoct-1-enyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 70430711
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxooct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 57252394
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509808
[(2R,5R)-3-benzoyloxy-5-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl benzoate
CID 70918304
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073
[(3R,4R)-5-acetyloxy-4-benzoyloxyselenolan-3-yl] benzoate
CID 177411437
[(2R,3R)-5-acetyloxy-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 71776144

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The IUPAC name of [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (CID 56621150) is [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.
What is the SMILES notation for [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The canonical SMILES for [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is CC#CCC(C)(C)C(=O)C(Br)=C[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3.
What is the InChIKey of [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The InChIKey is KXUPLLNPRDDVGO-CUDBPUKSSA-N. The full InChI is InChI=1S/C27H31BrO5/c1-4-5-11-26(2,3)24(29)22(28)15-20-21-17-27(31-12-13-32-27)16-19(21)14-23(20)33-25(30)18-9-7-6-8-10-18/h6-10,15,19-21,23H,11-14,16-17H2,1-3H3/t19-,20-,21+,23-/m1/s1.
What are the key properties of [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
[(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate has a molecular weight of 515.44 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3'aR,6'aS)-1'-(2-bromo-4,4-dimethyl-3-oxooct-1-en-6-ynyl)spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is sourced from PubChem (CID 56621150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).