(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

C14H22O5 — CID 164676186

IUPAC(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OCC
InChIInChI=1S/C14H22O5/c1-5-16-13(3)14(4,17-6-2)19-12-9-10(15)7-8-11(12)18-13/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyAHUAPLIYIPKTJM-MQYQWHSLSA-N
MW270.32 g/mol
LogP1.80
Rot. Bonds4

About (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (PubChem CID 164676186) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
PubChem CID164676186
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OCC
InChIInChI=1S/C14H22O5/c1-5-16-13(3)14(4,17-6-2)19-12-9-10(15)7-8-11(12)18-13/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,13+,14+/m1/s1
InChIKeyAHUAPLIYIPKTJM-MQYQWHSLSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
[(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-7-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl (E)-but-2-enoate
CID 44439783
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-7-iodo-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10690355
(3aR,7aS)-spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-one
CID 10932685
(1S,6R,9S)-7,12,13-trioxatricyclo[7.3.1.01,6]tridec-2-en-4-one
CID 101896985
(3S,4aS,8aR)-3-but-3-enyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293548
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
methyl (2R,3R,4aS,8aS)-2,3-dimethoxy-2,3-dimethyl-4a,8a-dihydro-1,4-benzodioxine-5-carboxylate
CID 135039393
2-Cyclohexen-1-one, 4,4,5-trimethoxy-
CID 581790

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The IUPAC name of (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (CID 164676186) is (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.
What is the SMILES notation for (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The canonical SMILES for (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is CCO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OCC.
What is the InChIKey of (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The InChIKey is AHUAPLIYIPKTJM-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-16-13(3)14(4,17-6-2)19-12-9-10(15)7-8-11(12)18-13/h7-8,11-12H,5-6,9H2,1-4H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one has a molecular weight of 270.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is sourced from PubChem (CID 164676186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).