(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one

C15H22O3 — CID 13430143

IUPAC(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CCCC21OCCO1
InChIInChI=1S/C15H22O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h5H,4,6-10H2,1-3H3/t14-/m0/s1
InChIKeyBFOBPDHTUCLGAA-AWEZNQCLSA-N
MW250.34 g/mol
LogP2.85
Rot. Bonds

About (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one

(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one (PubChem CID 13430143) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
PubChem CID13430143
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
SMILESCC1(C)C(=O)CC[C@@]2(C)C1=CCCC21OCCO1
InChIInChI=1S/C15H22O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h5H,4,6-10H2,1-3H3/t14-/m0/s1
InChIKeyBFOBPDHTUCLGAA-AWEZNQCLSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one?
The IUPAC name of (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one (CID 13430143) is (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one.
What is the SMILES notation for (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one?
The canonical SMILES for (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one is CC1(C)C(=O)CC[C@@]2(C)C1=CCCC21OCCO1.
What is the InChIKey of (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one?
The InChIKey is BFOBPDHTUCLGAA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)11-5-4-7-15(17-9-10-18-15)14(11,3)8-6-12(13)16/h5H,4,6-10H2,1-3H3/t14-/m0/s1.
What are the key properties of (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one?
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one has a molecular weight of 250.34 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one is sourced from PubChem (CID 13430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).