(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]

C13H20O2 — CID 90682012

IUPAC(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCC1(C)COC2(C[C@@H]3CC=C[C@@H]3C2)OC1
InChIInChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)6-10-4-3-5-11(10)7-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyMFPZHVAUQQEPCD-MNOVXSKESA-N
MW208.30 g/mol
LogP2.74
Rot. Bonds

About (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]

(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (PubChem CID 90682012) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
PubChem CID90682012
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCC1(C)COC2(C[C@@H]3CC=C[C@@H]3C2)OC1
InChIInChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)6-10-4-3-5-11(10)7-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyMFPZHVAUQQEPCD-MNOVXSKESA-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 (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The IUPAC name of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (CID 90682012) is (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].
What is the SMILES notation for (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The canonical SMILES for (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is CC1(C)COC2(C[C@@H]3CC=C[C@@H]3C2)OC1.
What is the InChIKey of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The InChIKey is MFPZHVAUQQEPCD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)6-10-4-3-5-11(10)7-13/h3-4,10-11H,5-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] 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 (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is sourced from PubChem (CID 90682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).