(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one

C12H16O3 — CID 101394027

IUPAC(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one
SMILESC[C@@]12C(=O)CC[C@H]1C=CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-11-9(4-5-10(11)13)3-2-6-12(11)14-7-8-15-12/h2-3,9H,4-8H2,1H3/t9-,11+/m1/s1
InChIKeyGZFCTIBRZVXISS-KOLCDFICSA-N
MW208.26 g/mol
LogP1.67
Rot. Bonds

About (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one

(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one (PubChem CID 101394027) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one
PubChem CID101394027
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one
SMILESC[C@@]12C(=O)CC[C@H]1C=CCC21OCCO1
InChIInChI=1S/C12H16O3/c1-11-9(4-5-10(11)13)3-2-6-12(11)14-7-8-15-12/h2-3,9H,4-8H2,1H3/t9-,11+/m1/s1
InChIKeyGZFCTIBRZVXISS-KOLCDFICSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one with MolForge

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

Launch Full Analysis

Related Compounds

Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
CID 7076399
(3'aS,8'aS)-spiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355320
(3'aS,8'aS)-5'-methylspiro[1,3-dioxolane-2,8'-2,3,3a,4,7,8a-hexahydroazulene]-1'-one
CID 53355430
(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15158994
13-Methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 4680818
(8R,13R,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 928567
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(3'aS,5'Z,9'aS)-5'-methylspiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355429
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-prop-2-enylcyclopentan-1-one
CID 101790300
trans-(2S,3S)-2-(2-but-3-enyl-1,3-dioxolan-2-yl)-3-(2-methylprop-2-enyl)cyclopentan-1-one
CID 101790301
cis-(2R,3R)-3-ethenyl-2-methyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 134980927
(3aS,7aS)-7a-[(1R)-2-oxocyclopentyl]-4,7-dihydro-3aH-1,3-benzodioxol-2-one
CID 155933096

Frequently Asked Questions

What is the IUPAC name of (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one?
The IUPAC name of (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one (CID 101394027) is (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one.
What is the SMILES notation for (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one?
The canonical SMILES for (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one is C[C@@]12C(=O)CC[C@H]1C=CCC21OCCO1.
What is the InChIKey of (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one?
The InChIKey is GZFCTIBRZVXISS-KOLCDFICSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-9(4-5-10(11)13)3-2-6-12(11)14-7-8-15-12/h2-3,9H,4-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one?
(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one has a molecular weight of 208.26 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,7'-2,3,3a,6-tetrahydroindene]-1'-one is sourced from PubChem (CID 101394027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).