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

C14H24O3 — CID 10922674

IUPAC(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCOC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)6-10-4-12(15-3)5-11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?
InChIKeyUFHHSISZELNSPJ-FOSCPWQOSA-N
MW240.34 g/mol
LogP2.59
Rot. Bonds1

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

(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 10922674) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID10922674
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCOC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)6-10-4-12(15-3)5-11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?
InChIKeyUFHHSISZELNSPJ-FOSCPWQOSA-N
XLogP2.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 10922674) is (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is COC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3.
What is the InChIKey of (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is UFHHSISZELNSPJ-FOSCPWQOSA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)6-10-4-12(15-3)5-11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?.
What are the key properties of (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 240.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 10922674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).