benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate

C19H25IO2 — CID 167099222

IUPACbenzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate
SMILESCC1C(CC(=O)OCc2ccccc2)C(I)[C@@H]2C(C)CCC12
InChIInChI=1S/C19H25IO2/c1-12-8-9-15-13(2)16(19(20)18(12)15)10-17(21)22-11-14-6-4-3-5-7-14/h3-7,12-13,15-16,18-19H,8-11H2,1-2H3/t12?,13?,15?,16?,18-,19?/m1/s1
InChIKeyJJIWJIISERJMJE-VORIMKGTSA-N
MW412.31 g/mol
LogP4.85
Rot. Bonds4

About benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate

benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate (PubChem CID 167099222) has the molecular formula C19H25IO2 and a molecular weight of 412.31 g/mol. Its IUPAC name is benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate
PubChem CID167099222
Molecular FormulaC19H25IO2
Molecular Weight412.31 g/mol
Exact Mass412.09
IUPAC Namebenzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate
SMILESCC1C(CC(=O)OCc2ccccc2)C(I)[C@@H]2C(C)CCC12
InChIInChI=1S/C19H25IO2/c1-12-8-9-15-13(2)16(19(20)18(12)15)10-17(21)22-11-14-6-4-3-5-7-14/h3-7,12-13,15-16,18-19H,8-11H2,1-2H3/t12?,13?,15?,16?,18-,19?/m1/s1
InChIKeyJJIWJIISERJMJE-VORIMKGTSA-N
XLogP4.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.85
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 benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate with MolForge

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Related Compounds

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CID 147419326
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CID 58062904
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
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CID 59449188
benzyl 2-(2-oxooxolan-3-yl)acetate
CID 91271905
benzyl 2-[(3S)-3-amino-2-oxocyclopentyl]acetate;hydrochloride
CID 70023874
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
CID 70455479
4-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174621370
benzyl 2-(2-pyrrolidin-1-ylcyclobutyl)acetate
CID 58062979

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate?
The IUPAC name of benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate (CID 167099222) is benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate?
The canonical SMILES for benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate is CC1C(CC(=O)OCc2ccccc2)C(I)[C@@H]2C(C)CCC12.
What is the InChIKey of benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate?
The InChIKey is JJIWJIISERJMJE-VORIMKGTSA-N. The full InChI is InChI=1S/C19H25IO2/c1-12-8-9-15-13(2)16(19(20)18(12)15)10-17(21)22-11-14-6-4-3-5-7-14/h3-7,12-13,15-16,18-19H,8-11H2,1-2H3/t12?,13?,15?,16?,18-,19?/m1/s1.
What are the key properties of benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate?
benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate has a molecular weight of 412.31 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3aR)-3-iodo-1,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetate is sourced from PubChem (CID 167099222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).