(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C14H13IO2 — CID 11969546

IUPAC(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2[C@@H](I)C3C[C@H]2[C@H]1[C@H]3c1ccccc1
InChIInChI=1S/C14H13IO2/c15-12-8-6-9-11(14(16)17-13(9)12)10(8)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8?,9-,10-,11-,12-,13?/m0/s1
InChIKeyHSYRRILDTLPLIV-BHNWBYMESA-N
MW340.16 g/mol
LogP2.77
Rot. Bonds1

About (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 11969546) has the molecular formula C14H13IO2 and a molecular weight of 340.16 g/mol. Its IUPAC name is (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID11969546
Molecular FormulaC14H13IO2
Molecular Weight340.16 g/mol
Exact Mass340.00
IUPAC Name(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESO=C1OC2[C@@H](I)C3C[C@H]2[C@H]1[C@H]3c1ccccc1
InChIInChI=1S/C14H13IO2/c15-12-8-6-9-11(14(16)17-13(9)12)10(8)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8?,9-,10-,11-,12-,13?/m0/s1
InChIKeyHSYRRILDTLPLIV-BHNWBYMESA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1S,5R,6S,8S)-5,6-diphenyl-2-oxatricyclo[5.2.1.04,8]decan-3-one
CID 102064529
(1S,2S,3S,6R,7R,9S)-9-(hydroxymethyl)-2-iodo-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11878110
benzyl N-[(1S,2R,3S,6S,7R,9S)-2-iodo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]carbamate
CID 98125217
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
CID 11201002
3-chloro-5-phenyloxolan-2-one
CID 3018341
(2R,6S,8R)-8-phenyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164690
(1R,4R,5S,8R,9R,10R,12S,13S)-6-(benzylamino)-2,7-dioxapentacyclo[6.5.0.04,12.05,10.09,13]tridecan-3-one
CID 23228754
(1R,5R,6R)-6-phenylbicyclo[3.1.0]hexan-2-one
CID 11147997
(3R,3aR,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 13148720
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934

Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 11969546) is (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is O=C1OC2[C@@H](I)C3C[C@H]2[C@H]1[C@H]3c1ccccc1.
What is the InChIKey of (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is HSYRRILDTLPLIV-BHNWBYMESA-N. The full InChI is InChI=1S/C14H13IO2/c15-12-8-6-9-11(14(16)17-13(9)12)10(8)7-4-2-1-3-5-7/h1-5,8-13H,6H2/t8?,9-,10-,11-,12-,13?/m0/s1.
What are the key properties of (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 340.16 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 11969546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).