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

C13H20O2 — CID 162410386

IUPAC(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCC1(C)COC2(CC[C@@H]3C=CC[C@@H]32)OC1
InChIInChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)7-6-10-4-3-5-11(10)13/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1
InChIKeySEHUFRYOBGBMSU-QWRGUYRKSA-N
MW208.30 g/mol
LogP2.74
Rot. Bonds

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

(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene] (PubChem CID 162410386) 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-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]
PubChem CID162410386
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCC1(C)COC2(CC[C@@H]3C=CC[C@@H]32)OC1
InChIInChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)7-6-10-4-3-5-11(10)13/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1
InChIKeySEHUFRYOBGBMSU-QWRGUYRKSA-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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Related Compounds

(3aR,6aS)-5',5'-dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 11127884
(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 90682012
(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 71606812
(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
CID 10977046
2,2-Dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895169
(2R,5Z,9S)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene
CID 162403814
(5Z)-13,13-dimethoxytricyclo[8.2.1.02,9]trideca-5,11-diene
CID 5477394
5',5'-Dimethyl-5-methylidenespiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 14287443
2-[2-(2-Bicyclo[2.2.1]hept-5-enyl)ethyl]-2-methyl-1,3-dioxane
CID 22281035
2-[4-(2-Bicyclo[2.2.1]hept-5-enyl)butyl]-2-propan-2-yl-1,3-dioxane
CID 23560960
2-(2-Bicyclo[2.2.1]hept-5-enylmethyl)-2-methyl-1,3-dioxane
CID 23560970
(8S,9R)-8-ethyl-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonane
CID 59119969

Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]?
The IUPAC name of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene] (CID 162410386) is (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene].
What is the SMILES notation for (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]?
The canonical SMILES for (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene] is CC1(C)COC2(CC[C@@H]3C=CC[C@@H]32)OC1.
What is the InChIKey of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]?
The InChIKey is SEHUFRYOBGBMSU-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)8-14-13(15-9-12)7-6-10-4-3-5-11(10)13/h3-4,10-11H,5-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene]?
(3'aS,6'aR)-5,5-dimethylspiro[1,3-dioxane-2,3'-2,3a,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-2,3'-2,3a,4,6a-tetrahydro-1H-pentalene] is sourced from PubChem (CID 162410386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).