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

C14H22O3 — CID 21309501

IUPAC(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
SMILESCC1(C)COC2(C[C@@H]3CC(=O)C[C@]3(C)C2)OC1
InChIInChI=1S/C14H22O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyKBUMIFASXSYPJJ-GXFFZTMASA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

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

(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one (PubChem CID 21309501) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one.

Molecular Properties

Compound Name(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
PubChem CID21309501
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one
SMILESCC1(C)COC2(C[C@@H]3CC(=O)C[C@]3(C)C2)OC1
InChIInChI=1S/C14H22O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h10H,4-9H2,1-3H3/t10-,13+/m0/s1
InChIKeyKBUMIFASXSYPJJ-GXFFZTMASA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The IUPAC name of (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) is (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one.
What is the SMILES notation for (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The canonical SMILES for (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one is CC1(C)COC2(C[C@@H]3CC(=O)C[C@]3(C)C2)OC1.
What is the InChIKey of (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
The InChIKey is KBUMIFASXSYPJJ-GXFFZTMASA-N. The full InChI is InChI=1S/C14H22O3/c1-12(2)8-16-14(17-9-12)5-10-4-11(15)6-13(10,3)7-14/h10H,4-9H2,1-3H3/t10-,13+/m0/s1.
What are the key properties of (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one?
(3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-5,5,6'a-trimethylspiro[1,3-dioxane-2,5'-3,3a,4,6-tetrahydro-1H-pentalene]-2'-one is sourced from PubChem (CID 21309501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).