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

C11H11IO — CID 129463355

IUPAC(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@H]2[C@@H]3C[C@H]4[C@H]2[C@@H]2[C@H](I)[C@@H]4[C@@H]3[C@@H]12
InChIInChI=1S/C11H11IO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4+,5+,6-,7-,8-,9+,10+/m0/s1
InChIKeyIRTOMIWBDXSHMN-PRHYKBRWSA-N
MW286.11 g/mol
LogP1.75
Rot. Bonds

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

(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (PubChem CID 129463355) has the molecular formula C11H11IO and a molecular weight of 286.11 g/mol. Its IUPAC name is (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
PubChem CID129463355
Molecular FormulaC11H11IO
Molecular Weight286.11 g/mol
Exact Mass285.99
IUPAC Name(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
SMILESO=C1[C@H]2[C@@H]3C[C@H]4[C@H]2[C@@H]2[C@H](I)[C@@H]4[C@@H]3[C@@H]12
InChIInChI=1S/C11H11IO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4+,5+,6-,7-,8-,9+,10+/m0/s1
InChIKeyIRTOMIWBDXSHMN-PRHYKBRWSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 51.75
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,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one 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,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(6R,9S,17S,20S)-nonacyclo[13.6.2.14,11.16,9.117,20.02,14.03,12.05,10.016,21]hexacosan-13-one
CID 50908923
(3R,7S)-tetracyclo[3.3.1.02,8.03,7]nonan-9-one
CID 100970015
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
CID 100896530
11-anilinopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 15489266
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
CID 14639363
(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
CID 124785133
(1R,2R,3S,4R,5R,6R,7S,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-ol
CID 2304080
hexacyclo[6.4.0.02,11.03,7.05,9.010,12]dodecan-4-one
CID 130029183
(1R,2R,3S,4R,5R,6R,7S,8R,9R,10S)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-ol
CID 129421495

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The IUPAC name of (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one (CID 129463355) is (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one.
What is the SMILES notation for (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The canonical SMILES for (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is O=C1[C@H]2[C@@H]3C[C@H]4[C@H]2[C@@H]2[C@H](I)[C@@H]4[C@@H]3[C@@H]12.
What is the InChIKey of (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
The InChIKey is IRTOMIWBDXSHMN-PRHYKBRWSA-N. The full InChI is InChI=1S/C11H11IO/c12-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)13/h2-10H,1H2/t2-,3+,4+,5+,6-,7-,8-,9+,10+/m0/s1.
What are the key properties of (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one?
(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one has a molecular weight of 286.11 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one is sourced from PubChem (CID 129463355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).