2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate

C17H25BrO3 — CID 134934223

IUPAC2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCCC1(OC(C)(C)C)C(Br)C2C3CC4C2C4C31
InChIInChI=1S/C17H25BrO3/c1-8(19)20-6-5-17(21-16(2,3)4)14-10-7-9-11(12(9)14)13(10)15(17)18/h9-15H,5-7H2,1-4H3
InChIKeyRCHOICBMUJCVTM-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.40
Rot. Bonds4

About 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate

2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate (PubChem CID 134934223) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate.

Molecular Properties

Compound Name2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
PubChem CID134934223
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
SMILESCC(=O)OCCC1(OC(C)(C)C)C(Br)C2C3CC4C2C4C31
InChIInChI=1S/C17H25BrO3/c1-8(19)20-6-5-17(21-16(2,3)4)14-10-7-9-11(12(9)14)13(10)15(17)18/h9-15H,5-7H2,1-4H3
InChIKeyRCHOICBMUJCVTM-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate 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

2-[(8S)-5-bromo-8-propan-2-yloxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 134933640
2-[(1R,2R,3R,4R,5S,6S,7S,8S)-5-bromo-8-phenylmethoxy-4-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate
CID 10763024
[(1S,2S,3S,5S,6S,7S,8R,9S,10R,11S)-7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 98117310
(7,11-dibromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl) acetate
CID 3094612
[(1S,2R,3R,5R,6S,8R,9R,10S,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 2307306
[(1S,2R,3R,5R,6S,8S,9S,10R,11R)-7,7,11-tribromo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 99844933
2-(1-methylcyclopropyl)ethyl acetate
CID 126994402
2-[5-(2-hydroxypropan-2-yl)-2-methylthiolan-2-yl]ethyl acetate
CID 118437130
5-(1-tert-butylcyclopropyl)pentyl acetate
CID 138647470
[(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
2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
CID 99844938
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl acetate
CID 175325980

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The IUPAC name of 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate (CID 134934223) is 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate.
What is the SMILES notation for 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The canonical SMILES for 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate is CC(=O)OCCC1(OC(C)(C)C)C(Br)C2C3CC4C2C4C31.
What is the InChIKey of 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
The InChIKey is RCHOICBMUJCVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-8(19)20-6-5-17(21-16(2,3)4)14-10-7-9-11(12(9)14)13(10)15(17)18/h9-15H,5-7H2,1-4H3.
What are the key properties of 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate?
2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate has a molecular weight of 357.29 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S)-9-bromo-8-[(2-methylpropan-2-yl)oxy]-8-tetracyclo[4.3.0.02,4.03,7]nonanyl]ethyl acetate is sourced from PubChem (CID 134934223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).