(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one

C12H17IO6 — CID 102406006

IUPAC(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
SMILESCO[C@]1(C)OC[C@]2(O[C@@]1(C)OC)C(=O)C(I)=C[C@H]2O
InChIInChI=1S/C12H17IO6/c1-10(16-3)11(2,17-4)19-12(6-18-10)8(14)5-7(13)9(12)15/h5,8,14H,6H2,1-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyQBAPHIUKVNGWKQ-HJQYOEGKSA-N
MW384.17 g/mol
LogP0.76
Rot. Bonds2

About (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one

(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one (PubChem CID 102406006) has the molecular formula C12H17IO6 and a molecular weight of 384.17 g/mol. Its IUPAC name is (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
PubChem CID102406006
Molecular FormulaC12H17IO6
Molecular Weight384.17 g/mol
Exact Mass384.01
IUPAC Name(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
SMILESCO[C@]1(C)OC[C@]2(O[C@@]1(C)OC)C(=O)C(I)=C[C@H]2O
InChIInChI=1S/C12H17IO6/c1-10(16-3)11(2,17-4)19-12(6-18-10)8(14)5-7(13)9(12)15/h5,8,14H,6H2,1-4H3/t8-,10-,11-,12-/m1/s1
InChIKeyQBAPHIUKVNGWKQ-HJQYOEGKSA-N
XLogP0.76
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one (CID 102406006) is (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one is CO[C@]1(C)OC[C@]2(O[C@@]1(C)OC)C(=O)C(I)=C[C@H]2O.
What is the InChIKey of (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
The InChIKey is QBAPHIUKVNGWKQ-HJQYOEGKSA-N. The full InChI is InChI=1S/C12H17IO6/c1-10(16-3)11(2,17-4)19-12(6-18-10)8(14)5-7(13)9(12)15/h5,8,14H,6H2,1-4H3/t8-,10-,11-,12-/m1/s1.
What are the key properties of (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one?
(1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one has a molecular weight of 384.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8R)-1-hydroxy-3-iodo-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 102406006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).