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

C14H24O5 — CID 143417476

IUPAC(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane
SMILESCC.CO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H18O5.C2H6/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11;1-2/h5-6,9-10H,7H2,1-4H3;1-2H3/t9-,10-,11+,12+;/m1./s1
InChIKeyUGFLGJHBMZOMJV-HCZGCVOOSA-N
MW272.34 g/mol
LogP2.05
Rot. Bonds2

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

(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane (PubChem CID 143417476) has the molecular formula C14H24O5 and a molecular weight of 272.34 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;ethane.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane
PubChem CID143417476
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane
SMILESCC.CO[C@@]1(C)O[C@@H]2C=CC(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H18O5.C2H6/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11;1-2/h5-6,9-10H,7H2,1-4H3;1-2H3/t9-,10-,11+,12+;/m1./s1
InChIKeyUGFLGJHBMZOMJV-HCZGCVOOSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.05
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
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 164676186

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;ethane?
The IUPAC name of (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane (CID 143417476) is (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane.
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;ethane?
The canonical SMILES for (2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane is CC.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;ethane?
The InChIKey is UGFLGJHBMZOMJV-HCZGCVOOSA-N. The full InChI is InChI=1S/C12H18O5.C2H6/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11;1-2/h5-6,9-10H,7H2,1-4H3;1-2H3/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;ethane?
(2S,3S,4aR,8aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one;ethane has a molecular weight of 272.34 g/mol, XLogP of 2.05, 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;ethane is sourced from PubChem (CID 143417476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).