7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one

C12H16O3 — CID 13033855

IUPAC7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
SMILESCC12CCC3(CC1=CCC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2H,3-8H2,1H3
InChIKeyMKGBLVIHPCHVDD-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds

About 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one

7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one (PubChem CID 13033855) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one.

Molecular Properties

Compound Name7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
PubChem CID13033855
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one
SMILESCC12CCC3(CC1=CCC2=O)OCCO3
InChIInChI=1S/C12H16O3/c1-11-4-5-12(14-6-7-15-12)8-9(11)2-3-10(11)13/h2H,3-8H2,1H3
InChIKeyMKGBLVIHPCHVDD-UHFFFAOYSA-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

(4'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10879118
5,5-(Ethylenedioxy)-4a-methyl-2,3,4,4a,5,6,7,8-octahydronaphtalen-2-one
CID 10922101
(R)-Spiro[1,3-dioxolane-2,1'(2'H)-naphthalen]-6'(5'H)-one, 3',7',8',8'A-tetrahydro-8'A-methyl-
CID 10922104
1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
(7'aS)-7'a-methylspiro[1,3-dioxolane-2,1'-2,3,6,7-tetrahydroindene]-5'-one
CID 11052846
(4'aR)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 11817214
(4'aS)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 12373743
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7-tetrahydronaphthalene]-2'-one
CID 13430143
7'a-Prop-2-enylspiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindene]-2'-one
CID 359514
(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
Delta^4^-7,7-ethylenedioxy-10-methyl-octal-1-one
CID 11183650

Frequently Asked Questions

What is the IUPAC name of 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one?
The IUPAC name of 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one (CID 13033855) is 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one.
What is the SMILES notation for 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one?
The canonical SMILES for 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one is CC12CCC3(CC1=CCC2=O)OCCO3.
What is the InChIKey of 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one?
The InChIKey is MKGBLVIHPCHVDD-UHFFFAOYSA-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/h2H,3-8H2,1H3.
What are the key properties of 7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one?
7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-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'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydroindene]-1'-one is sourced from PubChem (CID 13033855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).