(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

C14H22O5 — CID 101133580

IUPAC(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C14H22O5/c1-6-9-7-11-12(8-10(9)15)19-14(3,17-5)13(2,16-4)18-11/h7,11-12H,6,8H2,1-5H3/t11-,12-,13+,14+/m1/s1
InChIKeyWBECFDLMYICACO-MQYQWHSLSA-N
MW270.32 g/mol
LogP1.80
Rot. Bonds3

About (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (PubChem CID 101133580) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
PubChem CID101133580
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C14H22O5/c1-6-9-7-11-12(8-10(9)15)19-14(3,17-5)13(2,16-4)18-11/h7,11-12H,6,8H2,1-5H3/t11-,12-,13+,14+/m1/s1
InChIKeyWBECFDLMYICACO-MQYQWHSLSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The IUPAC name of (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (CID 101133580) is (2S,3S,4aR,8aR)-6-ethyl-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)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The canonical SMILES for (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is CCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O.
What is the InChIKey of (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The InChIKey is WBECFDLMYICACO-MQYQWHSLSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-9-7-11-12(8-10(9)15)19-14(3,17-5)13(2,16-4)18-11/h7,11-12H,6,8H2,1-5H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
(2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-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, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8aR)-6-ethyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is sourced from PubChem (CID 101133580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).