(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]

C13H20O2 — CID 175664972

IUPAC(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]
SMILESC[C@H]1C=C[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H20O2/c1-10-3-4-12(2)5-6-13(9-11(10)12)14-7-8-15-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyVJDPCFGYDASTTK-TUAOUCFPSA-N
MW208.30 g/mol
LogP2.74
Rot. Bonds

About (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]

(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene] (PubChem CID 175664972) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene].

Molecular Properties

Compound Name(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]
PubChem CID175664972
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]
SMILESC[C@H]1C=C[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C13H20O2/c1-10-3-4-12(2)5-6-13(9-11(10)12)14-7-8-15-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyVJDPCFGYDASTTK-TUAOUCFPSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]?
The IUPAC name of (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene] (CID 175664972) is (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene].
What is the SMILES notation for (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]?
The canonical SMILES for (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene] is C[C@H]1C=C[C@@]2(C)CCC3(C[C@H]12)OCCO3.
What is the InChIKey of (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]?
The InChIKey is VJDPCFGYDASTTK-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-3-4-12(2)5-6-13(9-11(10)12)14-7-8-15-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene]?
(1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene] has a molecular weight of 208.30 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'aR,7'aR)-1',3'a-dimethylspiro[1,3-dioxolane-2,6'-4,5,7,7a-tetrahydro-1H-indene] is sourced from PubChem (CID 175664972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).