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

C12H18O5 — CID 10705322

IUPAC(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H18O5/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-6,9-10H,7H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyJKYPYUZEUPEJLO-WYUUTHIRSA-N
MW242.27 g/mol
LogP1.02
Rot. Bonds2

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

(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (PubChem CID 10705322) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
PubChem CID10705322
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H18O5/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-6,9-10H,7H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyJKYPYUZEUPEJLO-WYUUTHIRSA-N
XLogP1.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The IUPAC name of (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (CID 10705322) is (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.
What is the SMILES notation for (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The canonical SMILES for (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is CO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The InChIKey is JKYPYUZEUPEJLO-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H18O5/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-6,9-10H,7H2,1-4H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one has a molecular weight of 242.27 g/mol, XLogP of 1.02, 2 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-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is sourced from PubChem (CID 10705322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).