(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

C13H19ClO3 — CID 101179107

IUPAC(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC1(C)COC2(C[C@H]3CC(=O)[C@H](Cl)[C@H]3C2)OC1
InChIInChI=1S/C13H19ClO3/c1-12(2)6-16-13(17-7-12)4-8-3-10(15)11(14)9(8)5-13/h8-9,11H,3-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyILLYFUOVWHBQHJ-WCABBAIRSA-N
MW258.74 g/mol
LogP2.36
Rot. Bonds

About (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one

(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 101179107) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID101179107
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
SMILESCC1(C)COC2(C[C@H]3CC(=O)[C@H](Cl)[C@H]3C2)OC1
InChIInChI=1S/C13H19ClO3/c1-12(2)6-16-13(17-7-12)4-8-3-10(15)11(14)9(8)5-13/h8-9,11H,3-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyILLYFUOVWHBQHJ-WCABBAIRSA-N
XLogP2.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 101179107) is (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is CC1(C)COC2(C[C@H]3CC(=O)[C@H](Cl)[C@H]3C2)OC1.
What is the InChIKey of (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is ILLYFUOVWHBQHJ-WCABBAIRSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-12(2)6-16-13(17-7-12)4-8-3-10(15)11(14)9(8)5-13/h8-9,11H,3-7H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 258.74 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 101179107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).