(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one

C14H20O3 — CID 134860205

IUPAC(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one
SMILESC=C1C(=O)CC[C@H]2CC3(CC[C@]12C)OCCO3
InChIInChI=1S/C14H20O3/c1-10-12(15)4-3-11-9-14(16-7-8-17-14)6-5-13(10,11)2/h11H,1,3-9H2,2H3/t11-,13+/m0/s1
InChIKeyBFLPOTNINOGTMD-WCQYABFASA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds

About (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one

(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one (PubChem CID 134860205) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one
PubChem CID134860205
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one
SMILESC=C1C(=O)CC[C@H]2CC3(CC[C@]12C)OCCO3
InChIInChI=1S/C14H20O3/c1-10-12(15)4-3-11-9-14(16-7-8-17-14)6-5-13(10,11)2/h11H,1,3-9H2,2H3/t11-,13+/m0/s1
InChIKeyBFLPOTNINOGTMD-WCQYABFASA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one?
The IUPAC name of (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one (CID 134860205) is (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one.
What is the SMILES notation for (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one?
The canonical SMILES for (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one is C=C1C(=O)CC[C@H]2CC3(CC[C@]12C)OCCO3.
What is the InChIKey of (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one?
The InChIKey is BFLPOTNINOGTMD-WCQYABFASA-N. The full InChI is InChI=1S/C14H20O3/c1-10-12(15)4-3-11-9-14(16-7-8-17-14)6-5-13(10,11)2/h11H,1,3-9H2,2H3/t11-,13+/m0/s1.
What are the key properties of (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one?
(4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-8'a-methyl-1'-methylidenespiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-2'-one is sourced from PubChem (CID 134860205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).