(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one

C13H20O3 — CID 11206865

IUPAC(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C[C@@H]1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h10H,2-9H2,1H3/t10-,12-/m0/s1
InChIKeyVSDOBMNVRHDHIB-JQWIXIFHSA-N
MW224.30 g/mol
LogP2.29
Rot. Bonds

About (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one

(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one (PubChem CID 11206865) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one.

Molecular Properties

Compound Name(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
PubChem CID11206865
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
SMILESC[C@]12CCC(=O)C[C@@H]1CCCC21OCCO1
InChIInChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h10H,2-9H2,1H3/t10-,12-/m0/s1
InChIKeyVSDOBMNVRHDHIB-JQWIXIFHSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-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,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The IUPAC name of (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one (CID 11206865) is (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one.
What is the SMILES notation for (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The canonical SMILES for (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one is C[C@]12CCC(=O)C[C@@H]1CCCC21OCCO1.
What is the InChIKey of (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The InChIKey is VSDOBMNVRHDHIB-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H20O3/c1-12-6-4-11(14)9-10(12)3-2-5-13(12)15-7-8-16-13/h10H,2-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of (4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
(4'aS,8'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one has a molecular weight of 224.30 g/mol, XLogP of 2.29, 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)-4'a-methylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one is sourced from PubChem (CID 11206865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).