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

C13H20O3 — CID 11009611

IUPAC(3aS,6aR)-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[C@H]3C2)OC1
InChIInChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyDPGJBUWFVDJWGF-AOOOYVTPSA-N
MW224.30 g/mol
LogP2.14
Rot. Bonds

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

(3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (PubChem CID 11009611) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
PubChem CID11009611
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aS,6aR)-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[C@H]3C2)OC1
InChIInChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-10H,3-8H2,1-2H3/t9-,10+
InChIKeyDPGJBUWFVDJWGF-AOOOYVTPSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,3aR,6aR)-1,3a,5',5',6a-pentamethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
CID 90681905
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-one
CID 13247523
(3aR,6aS)-5-butoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134856071
(1R,3aR,6aS)-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 162411987
(3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
CID 162412945
3a,5',5',6a-Tetramethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxane]-2-one
CID 329401
(1'R,5'S,8'S)-5,5-dimethylspiro[1,3-dioxane-2,10'-tricyclo[6.3.0.01,5]undecane]-2'-one
CID 21587957
(1R,3aR,6aS)-1-chloro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one
CID 101179107
(3'aS,6'aR)-6'a-ethyl-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
CID 21309500
(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
CID 21309501
(3aS,6aR)-5-ethoxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57775769
(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
CID 58025206

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The IUPAC name of (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one (CID 11009611) is (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one.
What is the SMILES notation for (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The canonical SMILES for (3aS,6aR)-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[C@H]3C2)OC1.
What is the InChIKey of (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
The InChIKey is DPGJBUWFVDJWGF-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-10H,3-8H2,1-2H3/t9-,10+.
What are the key properties of (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one?
(3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-one is sourced from PubChem (CID 11009611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).