(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one

C13H20O5 — CID 10587168

IUPAC(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2CC[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)6-5-8-9(10(13)14)17-12(3,4)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyJBDHJZGVEHVWSY-KKFJDGPESA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds

About (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one

(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (PubChem CID 10587168) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.

Molecular Properties

Compound Name(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
PubChem CID10587168
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2CC[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)6-5-8-9(10(13)14)17-12(3,4)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyJBDHJZGVEHVWSY-KKFJDGPESA-N
XLogP1.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The IUPAC name of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (CID 10587168) is (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.
What is the SMILES notation for (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The canonical SMILES for (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is CC1(C)O[C@@H]2CC[C@]3(COC(C)(C)O3)C(=O)[C@@H]2O1.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The InChIKey is JBDHJZGVEHVWSY-KKFJDGPESA-N. The full InChI is InChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)6-5-8-9(10(13)14)17-12(3,4)16-8/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one has a molecular weight of 256.30 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,5'-3a,6,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 10587168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).