(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C21H36O4 — CID 10665723

IUPAC(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCCCCC/C=C/[C@H](O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-17(22)19-16-12-21(11-15(16)10-18(19)23)24-13-20(2,3)14-25-21/h8-9,15-19,22-23H,4-7,10-14H2,1-3H3/b9-8+/t15-,16+,17+,18-,19+/m1/s1
InChIKeyNRJFZWSRGYCFLW-BCAOKDKZSA-N
MW352.52 g/mol
LogP3.66
Rot. Bonds6

About (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 10665723) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID10665723
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCCCCC/C=C/[C@H](O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-17(22)19-16-12-21(11-15(16)10-18(19)23)24-13-20(2,3)14-25-21/h8-9,15-19,22-23H,4-7,10-14H2,1-3H3/b9-8+/t15-,16+,17+,18-,19+/m1/s1
InChIKeyNRJFZWSRGYCFLW-BCAOKDKZSA-N
XLogP3.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 10665723) is (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is CCCCC/C=C/[C@H](O)[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCC(C)(C)CO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is NRJFZWSRGYCFLW-BCAOKDKZSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-5-6-7-8-9-17(22)19-16-12-21(11-15(16)10-18(19)23)24-13-20(2,3)14-25-21/h8-9,15-19,22-23H,4-7,10-14H2,1-3H3/b9-8+/t15-,16+,17+,18-,19+/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 352.52 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-1'-[(E,1S)-1-hydroxyoct-2-enyl]-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 10665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).