[(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

C19H17IO5 — CID 163846068

IUPAC[(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
SMILESO=C1CC(O)C2(O)C34CC3CC3C4Cc4ccc(OI)c5c4[C@]32C1O5
InChIInChI=1S/C19H17IO5/c20-25-12-2-1-7-3-9-10-4-8-6-17(8,9)19(23)13(22)5-11(21)16-18(10,19)14(7)15(12)24-16/h1-2,8-10,13,16,22-23H,3-6H2/t8?,9?,10?,13?,16?,17?,18-,19?/m0/s1
InChIKeyOQGXUSHPAACVGR-DVADOQCGSA-N
MW452.24 g/mol
LogP1.69
Rot. Bonds1

About [(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

[(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 (PubChem CID 163846068) has the molecular formula C19H17IO5 and a molecular weight of 452.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163846068
Molecular FormulaC19H17IO5
Molecular Weight452.24 g/mol
Exact Mass452.01
IUPAC Name[(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
SMILESO=C1CC(O)C2(O)C34CC3CC3C4Cc4ccc(OI)c5c4[C@]32C1O5
InChIInChI=1S/C19H17IO5/c20-25-12-2-1-7-3-9-10-4-8-6-17(8,9)19(23)13(22)5-11(21)16-18(10,19)14(7)15(12)24-16/h1-2,8-10,13,16,22-23H,3-6H2/t8?,9?,10?,13?,16?,17?,18-,19?/m0/s1
InChIKeyOQGXUSHPAACVGR-DVADOQCGSA-N
XLogP1.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.24
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118148880
[(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
[(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
(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
(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one
CID 154963124
(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
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(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
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-5-hydroxy-14-methyl-11-prop-2-enoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 126682460
(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
CID 155083905
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427273

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C1CC(O)C2(O)C34CC3CC3C4Cc4ccc(OI)c5c4[C@]32C1O5.
What is the InChIKey of [(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?
The InChIKey is OQGXUSHPAACVGR-DVADOQCGSA-N. The full InChI is InChI=1S/C19H17IO5/c20-25-12-2-1-7-3-9-10-4-8-6-17(8,9)19(23)13(22)5-11(21)16-18(10,19)14(7)15(12)24-16/h1-2,8-10,13,16,22-23H,3-6H2/t8?,9?,10?,13?,16?,17?,18-,19?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.24 g/mol, XLogP of 1.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163846068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).