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

C13H18O5 — CID 154793168

IUPAC(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@H]2C(=O)C=C[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C13H18O5/c1-11(2)15-7-13(18-11)6-5-8(14)9-10(13)17-12(3,4)16-9/h5-6,9-10H,7H2,1-4H3/t9-,10-,13+/m0/s1
InChIKeyBCUPNAYSAOXFIQ-OUJBWJOFSA-N
MW254.28 g/mol
LogP1.17
Rot. Bonds

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

(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one (PubChem CID 154793168) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one.

Molecular Properties

Compound Name(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one
PubChem CID154793168
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@H]2C(=O)C=C[C@@]3(COC(C)(C)O3)[C@H]2O1
InChIInChI=1S/C13H18O5/c1-11(2)15-7-13(18-11)6-5-8(14)9-10(13)17-12(3,4)16-9/h5-6,9-10H,7H2,1-4H3/t9-,10-,13+/m0/s1
InChIKeyBCUPNAYSAOXFIQ-OUJBWJOFSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one?
The IUPAC name of (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one (CID 154793168) is (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one.
What is the SMILES notation for (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one?
The canonical SMILES for (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one is CC1(C)O[C@H]2C(=O)C=C[C@@]3(COC(C)(C)O3)[C@H]2O1.
What is the InChIKey of (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one?
The InChIKey is BCUPNAYSAOXFIQ-OUJBWJOFSA-N. The full InChI is InChI=1S/C13H18O5/c1-11(2)15-7-13(18-11)6-5-8(14)9-10(13)17-12(3,4)16-9/h5-6,9-10H,7H2,1-4H3/t9-,10-,13+/m0/s1.
What are the key properties of (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one?
(3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one has a molecular weight of 254.28 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,7a-dihydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 154793168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).