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

C15H26O3 — CID 90136981

IUPAC(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCCOC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C15H26O3/c1-4-16-13-5-11-7-15(8-12(11)6-13)17-9-14(2,3)10-18-15/h11-13H,4-10H2,1-3H3/t11-,12+,13?
InChIKeyIXRSBPQUWZQUMB-FUNVUKJBSA-N
MW254.37 g/mol
LogP2.98
Rot. Bonds2

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

(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 90136981) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID90136981
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCCOC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3
InChIInChI=1S/C15H26O3/c1-4-16-13-5-11-7-15(8-12(11)6-13)17-9-14(2,3)10-18-15/h11-13H,4-10H2,1-3H3/t11-,12+,13?
InChIKeyIXRSBPQUWZQUMB-FUNVUKJBSA-N
XLogP2.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 90136981) is (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is CCOC1C[C@@H]2CC3(C[C@@H]2C1)OCC(C)(C)CO3.
What is the InChIKey of (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is IXRSBPQUWZQUMB-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-16-13-5-11-7-15(8-12(11)6-13)17-9-14(2,3)10-18-15/h11-13H,4-10H2,1-3H3/t11-,12+,13?.
What are the key properties of (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 254.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 90136981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).