(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite

C21H25IO2 — CID 142090136

IUPAC(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite
SMILESC=CC12CCc3cc(OC)ccc3C1=CCC1(C)C(OI)CCC21
InChIInChI=1S/C21H25IO2/c1-4-21-12-9-14-13-15(23-3)5-6-16(14)17(21)10-11-20(2)18(21)7-8-19(20)24-22/h4-6,10,13,18-19H,1,7-9,11-12H2,2-3H3
InChIKeyMWEJBMVCOXSPNT-UHFFFAOYSA-N
MW436.33 g/mol
LogP5.75
Rot. Bonds3

About (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite

(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite (PubChem CID 142090136) has the molecular formula C21H25IO2 and a molecular weight of 436.33 g/mol. Its IUPAC name is (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite.

Molecular Properties

Compound Name(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite
PubChem CID142090136
Molecular FormulaC21H25IO2
Molecular Weight436.33 g/mol
Exact Mass436.09
IUPAC Name(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite
SMILESC=CC12CCc3cc(OC)ccc3C1=CCC1(C)C(OI)CCC21
InChIInChI=1S/C21H25IO2/c1-4-21-12-9-14-13-15(23-3)5-6-16(14)17(21)10-11-20(2)18(21)7-8-19(20)24-22/h4-6,10,13,18-19H,1,7-9,11-12H2,2-3H3
InChIKeyMWEJBMVCOXSPNT-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.33
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite?
The IUPAC name of (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite (CID 142090136) is (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite.
What is the SMILES notation for (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite?
The canonical SMILES for (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite is C=CC12CCc3cc(OC)ccc3C1=CCC1(C)C(OI)CCC21.
What is the InChIKey of (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite?
The InChIKey is MWEJBMVCOXSPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IO2/c1-4-21-12-9-14-13-15(23-3)5-6-16(14)17(21)10-11-20(2)18(21)7-8-19(20)24-22/h4-6,10,13,18-19H,1,7-9,11-12H2,2-3H3.
What are the key properties of (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite?
(8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite has a molecular weight of 436.33 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethenyl-3-methoxy-13-methyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl) hypoiodite is sourced from PubChem (CID 142090136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).