[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

C27H34O5 — CID 22824976

IUPAC[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCC#CCCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C27H34O5/c1-3-4-6-9-19(2)24(28)13-12-22-23-18-27(30-14-15-31-27)17-21(23)16-25(22)32-26(29)20-10-7-5-8-11-20/h5,7-8,10-13,19,21-25,28H,6,9,14-18H2,1-2H3/b13-12+/t19?,21-,22-,23+,24-,25-/m1/s1
InChIKeyFJRJDMIJCSJQIP-ALVLPPCESA-N
MW438.56 g/mol
LogP4.36
Rot. Bonds7

About [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate

[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (PubChem CID 22824976) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate.

Molecular Properties

Compound Name[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
PubChem CID22824976
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
SMILESCC#CCCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3
InChIInChI=1S/C27H34O5/c1-3-4-6-9-19(2)24(28)13-12-22-23-18-27(30-14-15-31-27)17-21(23)16-25(22)32-26(29)20-10-7-5-8-11-20/h5,7-8,10-13,19,21-25,28H,6,9,14-18H2,1-2H3/b13-12+/t19?,21-,22-,23+,24-,25-/m1/s1
InChIKeyFJRJDMIJCSJQIP-ALVLPPCESA-N
XLogP4.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The IUPAC name of [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate (CID 22824976) is [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-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'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The canonical SMILES for [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is CC#CCCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1OC(=O)c1ccccc1)OCCO3.
What is the InChIKey of [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
The InChIKey is FJRJDMIJCSJQIP-ALVLPPCESA-N. The full InChI is InChI=1S/C27H34O5/c1-3-4-6-9-19(2)24(28)13-12-22-23-18-27(30-14-15-31-27)17-21(23)16-25(22)32-26(29)20-10-7-5-8-11-20/h5,7-8,10-13,19,21-25,28H,6,9,14-18H2,1-2H3/b13-12+/t19?,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate?
[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate has a molecular weight of 438.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate is sourced from PubChem (CID 22824976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).