(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

C12H16O3 — CID 11953574

IUPAC(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyIDNGPDCVGAFDKM-NSHDSACASA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

About (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one

(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (PubChem CID 11953574) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
PubChem CID11953574
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
SMILESC[C@]12CCC3(C=C1CCC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1
InChIKeyIDNGPDCVGAFDKM-NSHDSACASA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7'a-Methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 13033855
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(7'aR)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 10750873
7'a-Methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 13033857
(8'aS)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 14974598
7,8-Dimethyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
CID 130025959
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydroindene]-1'-one
CID 134969349
(8'aR)-8'a-methylspiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-one
CID 134986625
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
CID 145994538
methyl (E)-3-methyl-4-oxo-5-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)pent-2-enoate
CID 11131090
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
(7'aR)-4'-ethyl-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one
CID 118179636

Frequently Asked Questions

What is the IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The IUPAC name of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one (CID 11953574) is (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is C[C@]12CCC3(C=C1CCC2=O)OCCO3.
What is the InChIKey of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
The InChIKey is IDNGPDCVGAFDKM-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h8H,2-7H2,1H3/t11-/m0/s1.
What are the key properties of (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one?
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one has a molecular weight of 208.26 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 11953574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).