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

C13H20O5 — CID 11832032

IUPAC(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2C[C@@]3(COC(C)(C)O3)CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)5-8(14)10-9(6-13)16-12(3,4)17-10/h9-10H,5-7H2,1-4H3/t9-,10+,13-/m1/s1
InChIKeyZOTWFSKNWULAHM-GBIKHYSHSA-N
MW256.30 g/mol
LogP1.39
Rot. Bonds

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

(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (PubChem CID 11832032) 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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one.

Molecular Properties

Compound Name(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
PubChem CID11832032
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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one
SMILESCC1(C)O[C@@H]2C[C@@]3(COC(C)(C)O3)CC(=O)[C@@H]2O1
InChIInChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)5-8(14)10-9(6-13)16-12(3,4)17-10/h9-10H,5-7H2,1-4H3/t9-,10+,13-/m1/s1
InChIKeyZOTWFSKNWULAHM-GBIKHYSHSA-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one with MolForge

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Related Compounds

(1R,2S,6S,8R,9S)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-one
CID 44573141
Quinic acid bisacetonide
CID 46230252
Tetrahydro-7-hydroxy-tetramethylspiro[1,3-benzodioxole-[1,3]dioxolan]-5'-one
CID 10588227
Hdeszaggyokpfh-kzffxbsxsa-
CID 21726204
(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
(3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067835
(1R,3R,7R,9R)-7-(2-hydroxypropan-2-yl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10732978
(3aR,6S,7aR)-2,2,5',5'-tetramethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
CID 12178473
(1R,2R,6R,8S)-8-methoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 135009205
(1R,2R,6R,8S)-8-ethoxy-4,4-dimethyl-3,5,10-trioxatricyclo[6.2.1.02,6]undecan-9-one
CID 135009660
3,3-Dimethyl-2,4,8-trioxatricyclo[5.2.2.01,5]undecan-11-one
CID 162418374
(1R,3R,7R,9R)-7-(fluoromethyl)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10683707

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The IUPAC name of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one (CID 11832032) is (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The canonical SMILES for (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is CC1(C)O[C@@H]2C[C@@]3(COC(C)(C)O3)CC(=O)[C@@H]2O1.
What is the InChIKey of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
The InChIKey is ZOTWFSKNWULAHM-GBIKHYSHSA-N. The full InChI is InChI=1S/C13H20O5/c1-11(2)15-7-13(18-11)5-8(14)10-9(6-13)16-12(3,4)17-10/h9-10H,5-7H2,1-4H3/t9-,10+,13-/m1/s1.
What are the key properties of (3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one?
(3'aR,4S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,5,7,7a-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-4,6'-3a,5,7,7a-tetrahydro-1,3-benzodioxole]-4'-one is sourced from PubChem (CID 11832032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).