(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

C11H10FIO — CID 18389734

IUPAC(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](F)([C@@H]42)[C@H]5I
InChIInChI=1S/C11H10FIO/c12-11-7-3-1-2-4(5(3)10(11)13)8(11)9(14)6(2)7/h2-8,10H,1H2/t2?,3-,4?,5-,6-,7+,8-,10+,11+/m1/s1
InChIKeyRUJMCBCIMWTKLD-QBDJSCHTSA-N
MW304.10 g/mol
LogP1.84
Rot. Bonds

About (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one

(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (PubChem CID 18389734) has the molecular formula C11H10FIO and a molecular weight of 304.10 g/mol. Its IUPAC name is (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
PubChem CID18389734
Molecular FormulaC11H10FIO
Molecular Weight304.10 g/mol
Exact Mass303.98
IUPAC Name(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](F)([C@@H]42)[C@H]5I
InChIInChI=1S/C11H10FIO/c12-11-7-3-1-2-4(5(3)10(11)13)8(11)9(14)6(2)7/h2-8,10H,1H2/t2?,3-,4?,5-,6-,7+,8-,10+,11+/m1/s1
InChIKeyRUJMCBCIMWTKLD-QBDJSCHTSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one with MolForge

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Related Compounds

[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 129445434
[[(1R,2S,3S,5R,6R,7R,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
CID 129445433
(1R,5S,6S,7S,9R,10S)-11,11-difluoropentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 146031272
(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613
[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1'S,2'R,3'R,5'S,6'S,7'R,9'R,10'R)-spiro[1,3-dioxolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
CID 99722786

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The IUPAC name of (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (CID 18389734) is (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.
What is the SMILES notation for (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The canonical SMILES for (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is O=C1[C@@H]2C3C[C@@H]4[C@@H]5C3[C@H]1[C@@](F)([C@@H]42)[C@H]5I.
What is the InChIKey of (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The InChIKey is RUJMCBCIMWTKLD-QBDJSCHTSA-N. The full InChI is InChI=1S/C11H10FIO/c12-11-7-3-1-2-4(5(3)10(11)13)8(11)9(14)6(2)7/h2-8,10H,1H2/t2?,3-,4?,5-,6-,7+,8-,10+,11+/m1/s1.
What are the key properties of (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
(1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one has a molecular weight of 304.10 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5R,6S,7S,8R,10S)-6-fluoro-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is sourced from PubChem (CID 18389734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).