(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one

C13H18O5 — CID 46230253

IUPAC(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one
SMILESCC1(C)O[C@H]2C=C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O
InChIInChI=1S/C13H18O5/c1-11(2)15-8-5-6-13(7-9(8)16-11)10(14)17-12(3,4)18-13/h5-6,8-9H,7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyUXXFUUHXUAPHTG-RWEMILLDSA-N
MW254.28 g/mol
LogP1.51
Rot. Bonds

About (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one

(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one (PubChem CID 46230253) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one.

Molecular Properties

Compound Name(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one
PubChem CID46230253
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one
SMILESCC1(C)O[C@H]2C=C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O
InChIInChI=1S/C13H18O5/c1-11(2)15-8-5-6-13(7-9(8)16-11)10(14)17-12(3,4)18-13/h5-6,8-9H,7H2,1-4H3/t8-,9+,13-/m0/s1
InChIKeyUXXFUUHXUAPHTG-RWEMILLDSA-N
XLogP1.51
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one?
The IUPAC name of (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one (CID 46230253) is (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one.
What is the SMILES notation for (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one?
The canonical SMILES for (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one is CC1(C)O[C@H]2C=C[C@@]3(C[C@H]2O1)OC(C)(C)OC3=O.
What is the InChIKey of (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one?
The InChIKey is UXXFUUHXUAPHTG-RWEMILLDSA-N. The full InChI is InChI=1S/C13H18O5/c1-11(2)15-8-5-6-13(7-9(8)16-11)10(14)17-12(3,4)18-13/h5-6,8-9H,7H2,1-4H3/t8-,9+,13-/m0/s1.
What are the key properties of (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one?
(3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one has a molecular weight of 254.28 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,5R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-5,5'-4,7a-dihydro-3aH-1,3-benzodioxole]-4-one is sourced from PubChem (CID 46230253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).