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

C12H17IO5 — CID 10690355

IUPAC(2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCO[C@@]1(C)O[C@@H]2C=C(I)C(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H17IO5/c1-11(15-3)12(2,16-4)18-10-6-8(14)7(13)5-9(10)17-11/h5,9-10H,6H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyKCDMXJPJSNKXGT-WYUUTHIRSA-N
MW368.17 g/mol
LogP1.79
Rot. Bonds2

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

(2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (PubChem CID 10690355) has the molecular formula C12H17IO5 and a molecular weight of 368.17 g/mol. Its IUPAC name is (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
PubChem CID10690355
Molecular FormulaC12H17IO5
Molecular Weight368.17 g/mol
Exact Mass368.01
IUPAC Name(2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCO[C@@]1(C)O[C@@H]2C=C(I)C(=O)C[C@H]2O[C@]1(C)OC
InChIInChI=1S/C12H17IO5/c1-11(15-3)12(2,16-4)18-10-6-8(14)7(13)5-9(10)17-11/h5,9-10H,6H2,1-4H3/t9-,10-,11+,12+/m1/s1
InChIKeyKCDMXJPJSNKXGT-WYUUTHIRSA-N
XLogP1.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The IUPAC name of (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (CID 10690355) is (2S,3S,4aR,8aR)-6-iodo-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-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The canonical SMILES for (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is CO[C@@]1(C)O[C@@H]2C=C(I)C(=O)C[C@H]2O[C@]1(C)OC.
What is the InChIKey of (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The InChIKey is KCDMXJPJSNKXGT-WYUUTHIRSA-N. The full InChI is InChI=1S/C12H17IO5/c1-11(15-3)12(2,16-4)18-10-6-8(14)7(13)5-9(10)17-11/h5,9-10H,6H2,1-4H3/t9-,10-,11+,12+/m1/s1.
What are the key properties of (2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
(2S,3S,4aR,8aR)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one has a molecular weight of 368.17 g/mol, XLogP of 1.79, 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)-6-iodo-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is sourced from PubChem (CID 10690355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).