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

C14H22O2 — CID 71606812

IUPAC(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESC[C@H]1C=C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C14H22O2/c1-10-4-5-11-6-14(7-12(10)11)15-8-13(2,3)9-16-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeySVNVIFCBITZPCM-QJPTWQEYSA-N
MW222.33 g/mol
LogP2.99
Rot. Bonds

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

(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (PubChem CID 71606812) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
PubChem CID71606812
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESC[C@H]1C=C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3
InChIInChI=1S/C14H22O2/c1-10-4-5-11-6-14(7-12(10)11)15-8-13(2,3)9-16-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeySVNVIFCBITZPCM-QJPTWQEYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.99
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'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The IUPAC name of (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (CID 71606812) is (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].
What is the SMILES notation for (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The canonical SMILES for (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is C[C@H]1C=C[C@@H]2CC3(C[C@@H]21)OCC(C)(C)CO3.
What is the InChIKey of (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The InChIKey is SVNVIFCBITZPCM-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-4-5-11-6-14(7-12(10)11)15-8-13(2,3)9-16-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] has a molecular weight of 222.33 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is sourced from PubChem (CID 71606812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).