[(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

C30H39BrO5 — CID 90437914

IUPAC[(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
SMILESCCC#CC[C@H](C)[C@H](O)/C(Br)=C/[C@H]1[C@H](OC(=O)c2ccccc2)CC2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C30H39BrO5/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/h7,9-10,12-13,15,20,22-24,26-27,32H,5,11,14,16-19H2,1-4H3/b25-15-/t20-,22?,23+,24-,26+,27-/m0/s1
InChIKeyZREMFXAZLORKPS-UVNOQTGRSA-N
MW559.54 g/mol
LogP6.11
Rot. Bonds6

About [(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

[(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 (PubChem CID 90437914) has the molecular formula C30H39BrO5 and a molecular weight of 559.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90437914
Molecular FormulaC30H39BrO5
Molecular Weight559.54 g/mol
Exact Mass558.20
IUPAC Name[(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
SMILESCCC#CC[C@H](C)[C@H](O)/C(Br)=C/[C@H]1[C@H](OC(=O)c2ccccc2)CC2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C30H39BrO5/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/h7,9-10,12-13,15,20,22-24,26-27,32H,5,11,14,16-19H2,1-4H3/b25-15-/t20-,22?,23+,24-,26+,27-/m0/s1
InChIKeyZREMFXAZLORKPS-UVNOQTGRSA-N
XLogP6.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(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 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'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
[(3aR,4S,5R,6aS)-4-[(3R,4S)-3-hydroxy-4-methylnona-1,6-diynyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 10408321
[(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
[(3aR,4R,5R,6aS)-4-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56615459
[(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
(E,3S)-1-[(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]-5,5-dideuterio-4-methyloct-1-en-6-yn-3-ol
CID 89113912
[(1R,2S,3S,5R,7S,8S,9R)-3-methyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl] benzoate
CID 98509808
(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(1'R,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxamide
CID 131667809
[(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
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC#CC[C@H](C)[C@H](O)/C(Br)=C/[C@H]1[C@H](OC(=O)c2ccccc2)CC2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of [(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?
The InChIKey is ZREMFXAZLORKPS-UVNOQTGRSA-N. The full InChI is InChI=1S/C30H39BrO5/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/h7,9-10,12-13,15,20,22-24,26-27,32H,5,11,14,16-19H2,1-4H3/b25-15-/t20-,22?,23+,24-,26+,27-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 559.54 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90437914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).