(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

C20H32O4 — CID 135029965

IUPAC(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC/C(=C\C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1)CCO
InChIInChI=1S/C20H32O4/c1-15(8-12-21)6-10-18(2)16-5-4-9-20(23-13-14-24-20)19(16,3)11-7-17(18)22/h6,16,21H,4-5,7-14H2,1-3H3/b15-6+/t16-,18-,19-/m1/s1
InChIKeyBFSGRAWXGYILKJ-ZZQZADDVSA-N
MW336.47 g/mol
LogP3.62
Rot. Bonds4

About (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one

(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (PubChem CID 135029965) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
PubChem CID135029965
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
SMILESC/C(=C\C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1)CCO
InChIInChI=1S/C20H32O4/c1-15(8-12-21)6-10-18(2)16-5-4-9-20(23-13-14-24-20)19(16,3)11-7-17(18)22/h6,16,21H,4-5,7-14H2,1-3H3/b15-6+/t16-,18-,19-/m1/s1
InChIKeyBFSGRAWXGYILKJ-ZZQZADDVSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The IUPAC name of (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one (CID 135029965) is (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The canonical SMILES for (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is C/C(=C\C[C@@]1(C)C(=O)CC[C@]2(C)[C@@H]1CCCC21OCCO1)CCO.
What is the InChIKey of (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
The InChIKey is BFSGRAWXGYILKJ-ZZQZADDVSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(8-12-21)6-10-18(2)16-5-4-9-20(23-13-14-24-20)19(16,3)11-7-17(18)22/h6,16,21H,4-5,7-14H2,1-3H3/b15-6+/t16-,18-,19-/m1/s1.
What are the key properties of (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one?
(1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one has a molecular weight of 336.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aR,8'aR)-1'-[(E)-5-hydroxy-3-methylpent-2-enyl]-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 135029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).