(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one

C15H22O4 — CID 139056808

IUPAC(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one
SMILESCC1(C)COC2(C[C@H]3C[C@@H]4OC(=O)C[C@@H]4[C@H]3C2)OC1
InChIInChI=1S/C15H22O4/c1-14(2)7-17-15(18-8-14)5-9-3-12-10(11(9)6-15)4-13(16)19-12/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyYVOMTIWBJKYCFV-WYUUTHIRSA-N
MW266.34 g/mol
LogP2.12
Rot. Bonds

About (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one

(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one (PubChem CID 139056808) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one.

Molecular Properties

Compound Name(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one
PubChem CID139056808
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one
SMILESCC1(C)COC2(C[C@H]3C[C@@H]4OC(=O)C[C@@H]4[C@H]3C2)OC1
InChIInChI=1S/C15H22O4/c1-14(2)7-17-15(18-8-14)5-9-3-12-10(11(9)6-15)4-13(16)19-12/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1
InChIKeyYVOMTIWBJKYCFV-WYUUTHIRSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one?
The IUPAC name of (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one (CID 139056808) is (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one.
What is the SMILES notation for (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one?
The canonical SMILES for (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one is CC1(C)COC2(C[C@H]3C[C@@H]4OC(=O)C[C@@H]4[C@H]3C2)OC1.
What is the InChIKey of (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one?
The InChIKey is YVOMTIWBJKYCFV-WYUUTHIRSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)7-17-15(18-8-14)5-9-3-12-10(11(9)6-15)4-13(16)19-12/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one?
(3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one has a molecular weight of 266.34 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,3'bS,6'aR,7'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-3,3a,3b,4,6,6a,7,7a-octahydropentaleno[2,1-b]furan]-2'-one is sourced from PubChem (CID 139056808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).