[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite

C18H17IO4 — CID 134454218

IUPAC[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite
SMILESC[C@H]1CC[C@@H]2Cc3ccc(OI)c4c3[C@]13C(O4)C(=O)C=CC23O
InChIInChI=1S/C18H17IO4/c1-9-2-4-11-8-10-3-5-13(23-19)15-14(10)18(9)16(22-15)12(20)6-7-17(11,18)21/h3,5-7,9,11,16,21H,2,4,8H2,1H3/t9-,11+,16?,17?,18-/m0/s1
InChIKeyRQWDHENQPAPRNP-YDHMUGOISA-N
MW424.23 g/mol
LogP2.89
Rot. Bonds1

About [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite

[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite (PubChem CID 134454218) has the molecular formula C18H17IO4 and a molecular weight of 424.23 g/mol. Its IUPAC name is [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite.

Molecular Properties

Compound Name[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite
PubChem CID134454218
Molecular FormulaC18H17IO4
Molecular Weight424.23 g/mol
Exact Mass424.02
IUPAC Name[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite
SMILESC[C@H]1CC[C@@H]2Cc3ccc(OI)c4c3[C@]13C(O4)C(=O)C=CC23O
InChIInChI=1S/C18H17IO4/c1-9-2-4-11-8-10-3-5-13(23-19)15-14(10)18(9)16(22-15)12(20)6-7-17(11,18)21/h3,5-7,9,11,16,21H,2,4,8H2,1H3/t9-,11+,16?,17?,18-/m0/s1
InChIKeyRQWDHENQPAPRNP-YDHMUGOISA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
(1S,5S,13R,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 118370688
(1S,5S,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 123155089
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 163418907
(1R,5S,6R,14S)-5,11-dihydroxy-6-methyl-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 130400558
[(1S)-2,3-dihydroxy-5-oxo-7-oxaheptacyclo[10.7.1.01,6.02,15.08,20.014,19.015,17]icosa-8,10,12(20)-trien-9-yl] hypoiodite
CID 163846068
[(4R,4aS,7aR,12bS)-3-carbamoyl-4a-hydroxy-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 134844276
bis((4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid
CID 90025535
bis((4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one);sulfuric acid;trihydrate
CID 86270963
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59987889
(4R,4aS,7aR)-4a,9-dihydroxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57380980

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite?
The IUPAC name of [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite (CID 134454218) is [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite.
What is the SMILES notation for [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite?
The canonical SMILES for [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite is C[C@H]1CC[C@@H]2Cc3ccc(OI)c4c3[C@]13C(O4)C(=O)C=CC23O.
What is the InChIKey of [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite?
The InChIKey is RQWDHENQPAPRNP-YDHMUGOISA-N. The full InChI is InChI=1S/C18H17IO4/c1-9-2-4-11-8-10-3-5-13(23-19)15-14(10)18(9)16(22-15)12(20)6-7-17(11,18)21/h3,5-7,9,11,16,21H,2,4,8H2,1H3/t9-,11+,16?,17?,18-/m0/s1.
What are the key properties of [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite?
[(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite has a molecular weight of 424.23 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-17-hydroxy-2-methyl-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-10-yl] hypoiodite is sourced from PubChem (CID 134454218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).