[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite

C17H17IO4 — CID 130371737

IUPAC[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite
SMILESC[C@H]1C[C@@H]2C[C@]34c5c2ccc(OI)c5O[C@H]3C(=O)CC[C@@]14O
InChIInChI=1S/C17H17IO4/c1-8-6-9-7-16-13-10(9)2-3-12(22-18)14(13)21-15(16)11(19)4-5-17(8,16)20/h2-3,8-9,15,20H,4-7H2,1H3/t8-,9+,15-,16-,17+/m0/s1
InChIKeyLEPICGAMBMMIJL-GOLZTBMGSA-N
MW412.22 g/mol
LogP3.04
Rot. Bonds1

About [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite

[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite (PubChem CID 130371737) has the molecular formula C17H17IO4 and a molecular weight of 412.22 g/mol. Its IUPAC name is [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite.

Molecular Properties

Compound Name[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite
PubChem CID130371737
Molecular FormulaC17H17IO4
Molecular Weight412.22 g/mol
Exact Mass412.02
IUPAC Name[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite
SMILESC[C@H]1C[C@@H]2C[C@]34c5c2ccc(OI)c5O[C@H]3C(=O)CC[C@@]14O
InChIInChI=1S/C17H17IO4/c1-8-6-9-7-16-13-10(9)2-3-12(22-18)14(13)21-15(16)11(19)4-5-17(8,16)20/h2-3,8-9,15,20H,4-7H2,1H3/t8-,9+,15-,16-,17+/m0/s1
InChIKeyLEPICGAMBMMIJL-GOLZTBMGSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite?
The IUPAC name of [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite (CID 130371737) is [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite.
What is the SMILES notation for [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite?
The canonical SMILES for [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite is C[C@H]1C[C@@H]2C[C@]34c5c2ccc(OI)c5O[C@H]3C(=O)CC[C@@]14O.
What is the InChIKey of [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite?
The InChIKey is LEPICGAMBMMIJL-GOLZTBMGSA-N. The full InChI is InChI=1S/C17H17IO4/c1-8-6-9-7-16-13-10(9)2-3-12(22-18)14(13)21-15(16)11(19)4-5-17(8,16)20/h2-3,8-9,15,20H,4-7H2,1H3/t8-,9+,15-,16-,17+/m0/s1.
What are the key properties of [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite?
[(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite has a molecular weight of 412.22 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6R,10R)-6-hydroxy-5-methyl-9-oxo-11-oxapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-12,14,16-trien-13-yl] hypoiodite is sourced from PubChem (CID 130371737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).